Simplified Models For Simulating Replica Exchange Simulations And Recovering Kinetics Of Protein Folding

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Simplified Models for Simulating Replica Exchange Simulations and Recovering Kinetics of Protein Folding

Author : Weihua Zheng
Publisher :
ISBN 13 :
Total Pages : 110 pages
Book Rating : 4.:/5 (499 download)

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Book Synopsis Simplified Models for Simulating Replica Exchange Simulations and Recovering Kinetics of Protein Folding by : Weihua Zheng

Download or read book Simplified Models for Simulating Replica Exchange Simulations and Recovering Kinetics of Protein Folding written by Weihua Zheng and published by . This book was released on 2009 with total page 110 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein folding is a fundamental problem in modern structural biology. The nature of the problem poses challenges to the understanding of the process via computer simulations. One of the challenges in the computer simulation of proteins at the atomic level is the efficiency of sampling conformational space. Replica exchange (RE) methods are widely employed to alleviate the difficulty. To study how to best employ RE to protein folding and binding problems, we constructed a kinetic network model for RE studies of protein folding and used this simplified model to carry out "simulations of simulations" to analyze how the underlying temperature dependence of the conformational kinetics and the basic parameters of RE all interact to affect the number of folding transitions observed. When protein folding follows anti-Arrhenius kinetics, we observe a speed limit for the number of folding transitions observed at the low temperature of interest, which depends on the maximum of the harmonic mean of the folding and unfolding transition rates at high temperature. The efficiency of temperature RE was also studied on a more complicated and realistic continuous two-dimensional potential. Comparison of the efficiencies obtained using the continuous and discrete models makes it possible to identify non-Markovian effects which slow down equilibration of the RE ensemble on the more complex continuous potential. In particular, the efficiency of RE is limited by the timescale of conformational relaxation within free energy basins. The other challenges we are facing in all-atom simulations is to obtain meaningful information on the slow kinetics and pathways of folding. We present a kinetic network model which recover the kinetics using RE-generated states as the nodes of a kinetic network. Choosing the appropriate neighbors and the microscopic rates between the neighbors, the correct kinetics of the system can be recovered by running a simulation on the network.

Replica-exchange Wang-landau Simulations of Lattice Proteins for the Understanding of the Protein Folding Problem

Author : Guangjie Shi
Publisher :
ISBN 13 :
Total Pages : 200 pages
Book Rating : 4.:/5 (981 download)

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Book Synopsis Replica-exchange Wang-landau Simulations of Lattice Proteins for the Understanding of the Protein Folding Problem by : Guangjie Shi

Download or read book Replica-exchange Wang-landau Simulations of Lattice Proteins for the Understanding of the Protein Folding Problem written by Guangjie Shi and published by . This book was released on 2016 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein folding is studied within the context of two coarse-grained lattice models that separate all amino acids into only a few types. The hydrophobic-polar (HP) model is a simplified lattice protein model for simulating protein folding and for understanding many biological problems of interest. In this work, an "improved" model, the semi-flexible H0P model, was proposed by introducing a new type of "neutral" monomer, "0", i.e., neither hydrophobic nor polar and also taking into consideration the stiffness of bonds connecting monomers. Even though both models are highly simplified protein models, finding the lowest energy conformations and determining the density of states are extremely difficult. We applied replica-exchange Wang-Landau sampling with appropriate trial moves for determining the density of states of multiple HP and H0P proteins, from which the thermodynamic properties such as specific heat can be calculated. Moreover, we developed a heuristic method for determining the ground state degeneracy of lattice proteins, based on multicanonical sampling. It is applied during comprehensive studies of single-site mutations in specific lattice proteins with different sequences. The effects in which we are interested include structural changes in ground states, changes of ground state energy, degeneracy, and thermodynamic properties of the system. With respect to mutations, both extremely sensitive and insensitive positions in the protein sequence have been found. That is, ground state energies and degeneracies, as well as other thermodynamic and structural quantities may be either largely unaffected or may change significantly due to mutation. Moreover, comparison between the HP model and the semi-flexible H0P model have been performed based on two real proteins: Crambin and Ribonuclease A. We found that, compared with the HP model, the semi-flexible H0P model possesses significantly reduced ground state degeneracy, and rich folding signals as the proteins rearranging into native states from very compact structures at low temperatures. We calculated the free energy vs end-to-end distance as a function of temperature. The HP model shows a relatively shallow folding funnel and flat free energy minimum, reflecting the high degeneracy of the ground state. In contrast, the semi-flexible H0P model has a well developed, rough free energy funnel with a low degeneracy ground state. In both cases, folding funnels are asymmetric with temperature dependent shape.

Computer Simulations of Protein Folding and Aggregation

Author :
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (656 download)

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Book Synopsis Computer Simulations of Protein Folding and Aggregation by :

Download or read book Computer Simulations of Protein Folding and Aggregation written by and published by . This book was released on 2004 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation is used to study the competition between protein folding and aggregation, especially the formation of ordered structures that are also known as amyloid fibrils. Employing simplified protein models, we simulate multi-protein systems at a greater level of detail than has previously been possible, probe the fundamental physics that govern protein folding and aggregation, and explore the energetic and structural characteristics of amorphous and fibrillar protein aggregates. We first tackle the aggregation problem by using a low-resolution model called the lattice HP model developed by Lau and Dill. Dynamic Monte Carlo simulations are conducted on a system of simple, two-dimensional lattice protein molecules. We investigate how changing the rate of chemical or thermal renaturation affects the folding and aggregation behavior of the model protein molecule by simulating three renaturation methods: infinitely slow cooling, slow but finite cooling, and quenching. We find that the infinitely slow cooling method provides the highest refolding yields. We then study how the variation of protein concentration affects the refolding yield by simulating the pulse renaturation method, in which denatured proteins are slowly added to the refolding simulation box in a stepwise manner. We observe that the pulse renaturation method provides refolding yields that are substantially higher than those observed in the other three methods even at high packing fractions. We then investigate the folding of a polyalanine peptide with the sequence Ac-KA14K-NH2 using a novel off-lattice, intermediate-resolution protein model originally developed by Smith and Hall. The thermodynamics of a system containing a single Ac-KA14K-NH2 molecule is explored by employing the replica exchange simulation method to map out the conformational transitions as a function of temperature. We also explore the influence of solvent type on the folding process by varying the relative strength of the sid.

Markov Processes

Author : Daniel T. Gillespie
Publisher : Gulf Professional Publishing
ISBN 13 : 9780122839559
Total Pages : 600 pages
Book Rating : 4.8/5 (395 download)

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Book Synopsis Markov Processes by : Daniel T. Gillespie

Download or read book Markov Processes written by Daniel T. Gillespie and published by Gulf Professional Publishing. This book was released on 1992 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: Markov process theory provides a mathematical framework for analyzing the elements of randomness that are involved in most real-world dynamical processes. This introductory text, which requires an understanding of ordinary calculus, develops the concepts and results of random variable theory.

Protein Folding Protocols

Author : Yawen Bai
Publisher : Springer Science & Business Media
ISBN 13 : 1597451894
Total Pages : 332 pages
Book Rating : 4.5/5 (974 download)

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Book Synopsis Protein Folding Protocols by : Yawen Bai

Download or read book Protein Folding Protocols written by Yawen Bai and published by Springer Science & Business Media. This book was released on 2008-02-04 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covering experiment and theory, bioinformatics approaches, and state-of-the-art simulation protocols for better sampling of the conformational space, this volume describes a broad range of techniques to study, predict, and analyze the protein folding process. Protein Folding Protocols also provides sample approaches toward the prediction of protein structure starting from the amino acid sequence, in the absence of overall homologous sequences.

Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly

Author :
Publisher : Academic Press
ISBN 13 : 0128211350
Total Pages : 552 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly by :

Download or read book Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly written by and published by Academic Press. This book was released on 2020-03-18 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly, Volume 170 in the Progress in Molecular Biology and Translational Science series, provides the most topical, informative and exciting monographs available on a wide variety of research topics. The series includes in-depth knowledge on the molecular biological aspects of organismal physiology, with this release including chapters on Pairwise-Additive and Polarizable Atomistic Force Fields for Molecular Dynamics Simulations of Proteins, Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers, Enhanced sampling and free energy methods, and much more. Includes comprehensive coverage on molecular biology Presents ample use of tables, diagrams, schemata and color figures to enhance the reader's ability to rapidly grasp the information provided Contains contributions from renowned experts in the field

COMPUTATIONAL APPROACHES FOR PROTEIN FOLDING AND LIGAND BINDING

Author : Si Zhang
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (134 download)

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Book Synopsis COMPUTATIONAL APPROACHES FOR PROTEIN FOLDING AND LIGAND BINDING by : Si Zhang

Download or read book COMPUTATIONAL APPROACHES FOR PROTEIN FOLDING AND LIGAND BINDING written by Si Zhang and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The cellular function of proteins, and their targeting by drug applications, are both governed by biomolecular thermodynamics and kinetics. In order to make meaningful and efficient predictions of these mechanisms, molecular simulations must be able to estimate the binding affinity and rates of association and dissociation of a protein-ligand complex, or the populations and rates of exchange between distinct conformational states (i.e. folding and unfolding, binding and unbinding). The above studies are typically done using different, but complementary approaches. Alchemical methods, including free energy perturbation (FEP) and thermodynamic integration (TI), have become the dominant method for computing high-quality estimates of protein-ligand binding free energies. In particular, the widely-used approach of relative binding free energy calculation can deliver accuracies within 1 kcal mol−1. However, detailed physical pathways and kinetics are missing from these calculations. In principle, all-atom molecular dynamics (MD) simulation, with the help of Markov State Models (MSMs), can be used to obtain this information, yet finite sampling error still limits MSM approaches from making accurate predictions for very slow unfolding or unbinding processes. To overcome these issues, a new approach called multiensemble Markov models (MEMMs) have been developed, in which sampling from biased thermodynamic ensembles can be used to infer states populations and transition rates in unbiased ensembles. In this dissertation, two distinct biophysical problems are investigated. In the first part, we apply expanded ensemble (EE) methods to accurately predict relative binding free energies for a series of protein-ligand systems. Moreover, we propose a simple optimization scheme for choosing alchemical intermediates in free energy simulations. In the second part, we employ MEMMs to estimate the free energies and kinetics of protein folding and ligand binding, to achieve greatly improved predictions. Finally, we combine the above EE method and a maximum-caliber algorithm to study how sequence mutations perturb protein stability and folding kinetics. In summary, this work comprises a wide range of current methodology in biophysical simulation, complementing and improving upon existing approaches.

Protein Folding Kinetics

Author : Bengt Nölting
Publisher : Springer Science & Business Media
ISBN 13 : 354027278X
Total Pages : 222 pages
Book Rating : 4.5/5 (42 download)

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Book Synopsis Protein Folding Kinetics by : Bengt Nölting

Download or read book Protein Folding Kinetics written by Bengt Nölting and published by Springer Science & Business Media. This book was released on 2005-12-05 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: First methods book which includes many detailed descriptions Absolutely needed and thus timely for the scientific community Comprises 15% more content and includes the mentioned special features

Protein Folding Simulations Combining Self-Guided Langevin Dynamics and Temperature-Based Replica Exchange

Author :
Publisher :
ISBN 13 :
Total Pages : 13 pages
Book Rating : 4.:/5 (713 download)

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Book Synopsis Protein Folding Simulations Combining Self-Guided Langevin Dynamics and Temperature-Based Replica Exchange by :

Download or read book Protein Folding Simulations Combining Self-Guided Langevin Dynamics and Temperature-Based Replica Exchange written by and published by . This book was released on 2010 with total page 13 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulations are increasingly being used to predict thermodynamic observables for folding small proteins. Key to continued progress in this area is the development of algorithms that accelerate conformational sampling. Temperature-based replica exchange (ReX) is a commonly used protocol whereby simulations at several temperatures are simultaneously performed and temperatures are exchanged between simulations via a Metropolis criterion. Another method, self-guided Langevin dynamics (SGLD), expedites conformational sampling by accelerating low-frequency large-scale motions through the addition of an ad hoc momentum memory term. In this work, we combined these two complementary techniques and compared the results against conventional ReX formulations of molecular dynamics (MD) and Langevin dynamics (LD) simulations for the prediction of thermodynamic folding observables of the Trp-cage mini-protein. All simulations were performed with CHARMM using the PARAM22+CMAP force field and the generalized Born molecular volume implicit solvent model. While SGLD-ReX does not fold up the protein significantly faster than the two conventional ReX approaches, there is some evidence that the method improves sampling convergence by reducing topological folding barriers between energetically similar nearnative states. Unlike MD-ReX and LD-ReX, SGLD-ReX predicts melting temperatures, heat capacity curves, and folding free energies that are closer in agreement to the experimental observations. However, this favorable result may be due to distortions of the relative free energies of the folded and unfolded conformational basins caused by the ad hoc force term in the SGLD model.

Applications of Replica Exchange Method in All-atom Protein Folding Simulations

Author : Thu Zar Wai Lwin
Publisher :
ISBN 13 :
Total Pages : 312 pages
Book Rating : 4.:/5 (611 download)

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Book Synopsis Applications of Replica Exchange Method in All-atom Protein Folding Simulations by : Thu Zar Wai Lwin

Download or read book Applications of Replica Exchange Method in All-atom Protein Folding Simulations written by Thu Zar Wai Lwin and published by . This book was released on 2005 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt:

A Motion Planning Approach to Protein Folding

Author : Guang Song
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (556 download)

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Book Synopsis A Motion Planning Approach to Protein Folding by : Guang Song

Download or read book A Motion Planning Approach to Protein Folding written by Guang Song and published by . This book was released on 2004 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein folding is considered to be one of the grand challenge problems in biology. Protein folding refers to how a protein's amino acid sequence, under certain physiological conditions, folds into a stable close-packed three-dimensional structure known as the native state. There are two major problems in protein folding. One, usually called protein structure prediction, is to predict the structure of the protein's native state given only the amino acid sequence. Another important and strongly related problem, often called protein folding, is to study how the amino acid sequence dynamically transitions from an unstructured state to the native state. In this dissertation, we concentrate on the second problem. There are several approaches that have been applied to the protein folding problem, including molecular dynamics, Monte Carlo methods, statistical mechanical models, and lattice models. However, most of these approaches suffer from either overly-detailed simulations, requiring impractical computation times, or overly-simplified models, resulting in unrealistic solutions. In this work, we present a novel motion planning based framework for studying protein folding. We describe how it can be used to approximately map a protein's energy landscape, and then discuss how to find approximate folding pathways and kinetics on this approximate energy landscape. In particular, our technique can produce potential energy landscapes, free energy landscapes, and many folding pathways all from a single roadmap. The roadmap can be computed in a few hours on a desktop PC using a coarse potential energy function. In addition, our motion planning based approach is the first simulation method that enables the study of protein folding kinetics at a level of detail that is appropriate (i.e., not too detailed or too coarse) for capturing possible 2-state and 3-state folding kinetics that may coexist in one protein. Indeed, the unique ability of our method to produce large sets of unrelated folding pathways may potentially provide crucial insight into some aspects of folding kinetics that are not available to other theoretical techniques.

Handbook of Materials Modeling

Author : Sidney Yip
Publisher : Springer Science & Business Media
ISBN 13 : 1402032862
Total Pages : 2903 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Handbook of Materials Modeling by : Sidney Yip

Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

Computational Simulation of Biological Systems

Author : Wei Zhang
Publisher :
ISBN 13 : 9780542228612
Total Pages : pages
Book Rating : 4.2/5 (286 download)

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Book Synopsis Computational Simulation of Biological Systems by : Wei Zhang

Download or read book Computational Simulation of Biological Systems written by Wei Zhang and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Scientific understanding as well as the way of studying science has been greatly changed since the advent of computer modeling. Computer simulation has played a central role in bridging theoretical and experimental studies. In this work, computer simulations were applied to explore biological systems on both protein folding and protein structure prediction studies. In the first study, the folding mechanisms of two alanine based helical peptides (Fs-21 peptide and MABA bonded Fs-21 peptide) were investigated by all atom molecular dynamics simulations and compared with experimental results. Multi-phase folding processes were observed for both peptides. Temperature change affected the relative stability of different ensembles. Helix-turn-helix conformation was found to be the most populated state at 300K while the full helix became more stable at low temperature (273K). The turn structure was found to be stabilized mainly by hydrophobic interactions. In the second study, helix-coil transition theory was elaborately tested by both statistical and energetic methods based on simulations of alanine based peptides. A weighted Ising model was proposed, and the model-derived propagation constant agreed very well with the experimental results. Solvation effect and electrostatic interactions were found to be the two main contributors to helix-coil transition. The results challenged the classic helix-coil transition theory by proving that the single sequence assumption was not appropriate for helix-coil transition. Conformational sampling has been a long-standing issue in computational sciences. In the third study, we systematically tested the convergence of the Replica Exchange Molecular Dynamics method (REMD), which is a recently developed method for conformational sampling enhancement. The results suggested that REMD can significantly enhance the sampling efficiency and accurately reproduce the long-time MD results with high efficiency. However, fluctuations at low temperatures (300 K) indicated that REMD simulations did not converge within our simulation time (14 ns). Much longer REMD simulation time might be needed for the system to reach thermodynamic equilibrium than expected. Finding the optimal side chain packing is a common issue in structure prediction, protein design and protein docking. In the fourth study, a new method was presented. The method overcame the rough energy landscape problem and enabled all-atom MD simulation to be applied directly to protein structure refinement. The method showed very successful results on buried side-chain assignments, nearly 100% accuracy on all 6 randomly picked proteins was reached; the results also clearly demonstrated that the proposed method can significantly enhance conformational sampling. These encouraging results suggested prospective applications on many other protein related systems.

Coarse-Grained Modeling of Biomolecules

Author : Garegin A. Papoian
Publisher : CRC Press
ISBN 13 : 1466576170
Total Pages : 430 pages
Book Rating : 4.4/5 (665 download)

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Book Synopsis Coarse-Grained Modeling of Biomolecules by : Garegin A. Papoian

Download or read book Coarse-Grained Modeling of Biomolecules written by Garegin A. Papoian and published by CRC Press. This book was released on 2017-10-30 with total page 430 pages. Available in PDF, EPUB and Kindle. Book excerpt: "The chapters in this book survey the progress in simulating biomolecular dynamics.... The images conjured up by this work are not yet universally loved, but are beginning to bring new insights into the study of biological structure and function. The future will decide whether this scientific movement can bring forth its Picasso or Modigliani." –from the Foreword by Peter G. Wolynes, Bullard-Welch Foundation Professor of Science, Rice University This book highlights the state-of-art in coarse-grained modeling of biomolecules, covering both fundamentals as well as various cutting edge applications. Coarse-graining of biomolecules is an area of rapid advances, with numerous new force fields having appeared recently and significant progress made in developing a systematic theory of coarse-graining. The contents start with first fundamental principles based on physics, then survey specific state-of-art coarse-grained force fields of proteins and nucleic acids, and provide examples of exciting biological problems that are at large scale, and hence, only amenable to coarse-grained modeling. Introduces coarse-grained models of proteins and nucleic acids. Showcases applications such as genome packaging in nuclei and understanding ribosome dynamics Gives the physical foundations of coarse-graining Demonstrates use of models for large-scale assemblies in modern studies Garegin A. Papoian is the first Monroe Martin Associate Professor with appointments in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology at the University of Maryland.

Self-Assembled Peptide Nanostructures

Author : Jaime Castillo
Publisher : CRC Press
ISBN 13 : 9814364479
Total Pages : 318 pages
Book Rating : 4.8/5 (143 download)

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Book Synopsis Self-Assembled Peptide Nanostructures by : Jaime Castillo

Download or read book Self-Assembled Peptide Nanostructures written by Jaime Castillo and published by CRC Press. This book was released on 2012-11-21 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: The self-organization of bionanostructures into well-defined functional machineries found in nature has been a priceless source of ideas for researchers. The molecules of life, proteins, DNA, RNA, etc., as well as the structures and forms that these molecules assume serve as rich sources of ideas for scientists or engineers who are interested in de

An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation

Author : Gregory R. Bowman
Publisher : Springer Science & Business Media
ISBN 13 : 9400776063
Total Pages : 148 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation by : Gregory R. Bowman

Download or read book An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation written by Gregory R. Bowman and published by Springer Science & Business Media. This book was released on 2013-12-02 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems. The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescales using short simulations of detailed molecular models. 2) How to systematically gain insight from the resulting sea of data. MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states. This kinetic definition allows one to easily vary the temporal and spatial resolution of an MSM from high-resolution models capable of quantitative agreement with (or prediction of) experiment to low-resolution models that facilitate understanding. Additionally, MSMs facilitate the calculation of quantities that are difficult to obtain from more direct MD analyses, such as the ensemble of transition pathways. This book introduces the mathematical foundations of Markov models, how they can be used to analyze simulations and drive efficient simulations, and some of the insights these models have yielded in a variety of applications of molecular simulation.

Modeling and Simulation of Protein Folding

Author : Anna Shumilina
Publisher : Cuvillier
ISBN 13 : 9783869557984
Total Pages : 0 pages
Book Rating : 4.5/5 (579 download)

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Book Synopsis Modeling and Simulation of Protein Folding by : Anna Shumilina

Download or read book Modeling and Simulation of Protein Folding written by Anna Shumilina and published by Cuvillier. This book was released on 2011 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book describes a new mathematical model for intracellular protein folding and the implementation of this model in the form of a novel simulation software. Besides, the related biological, chemical, and physical background, important for understanding and rationalization of the proposed model, is outlined, and a short overview of the best-known methods for protein structure prediction and molecular modeling is given. The first chapter provides a general introduction to the problem, characterizes the chemical structure of proteins, and summarizes amino acid properties, including chirality and ionization behavior. After that, the principles of quantum mechanics and their consequences for the molecular structure are described. The discussion goes over to covalent and hydrogen bonding, as well as to electrostatic and van der Waals interactions. Further, some known facts about the three-dimensional structure of proteins and typical conformations of amino acids are outlined, followed by a quick glance at the hydrophobic effect and the interaction of charged groups with the solvent. Later on the focus is shifted to biological aspects, starting with chaperons and assisted protein folding, mentioning prions, which put into question the popular hypothesis about the global energy minimum of any native structure, and continuing with details of protein synthesis in the cell, which constituted the basis for the proposed model. The chapter finishes with a short description of experimental methods for protein structure prediction and with some information about databases for storage of known protein structures.