Everything you wanted to know about Markov State Models but were afraid to ask - Wikidata - awgldk - TriplyDB

Everything you wanted to know about Markov State Models but were afraid to ask

Everything you wanted to know about Markov State Models but were afraid to ask

http://www.wikidata.org/entity/Q24616866

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Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and Dynamics Bridging scales through multiscale modeling: a case study on protein kinase A Markov state models of biomolecular conformational dynamics Markov state models provide insights into dynamic modulation of protein function Comparing protein folding in vitro and in vivo: foldability meets the fitness challenge A Jump-from-Cavity Pyrophosphate Ion Release Assisted by a Key Lysine Residue in T7 RNA Polymerase Transcription Elongation Analytical methods for structural ensembles and dynamics of intrinsically disordered proteins The impact of small molecule binding on the energy landscape of the intrinsically disordered protein C-myc Using Markov state models to study self-assembly A molecular interpretation of 2D IR protein folding experiments with Markov state models Markov State Models of gene regulatory networks GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit.Emerging Computational Methods for the Rational Discovery of Allosteric Drugs.Toward a detailed understanding of search trajectories in fragment assembly approaches to protein structure prediction Beyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties.Binding Site Configurations Probe the Structure and Dynamics of the Zinc Finger of NEMO (NF-κB Essential Modulator).Alchemical free energy methods for drug discovery: progress and challenges Population based reweighting of scaled molecular dynamics Markov modeling reveals novel intracellular modulation of the human TREK-2 selectivity filter.Diffuse X-ray scattering to model protein motions Exploring the Dynamics of Propeller Loops in Human Telomeric DNA Quadruplexes Using Atomistic Simulations.Testing for memory-free spectroscopic coordinates by 3D IR exchange spectroscopy Quantifying the Sources of Kinetic Frustration in Folding Simulations of Small Proteins.Pathways for virus assembly around nucleic acids.Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics AWE-WQ: fast-forwarding molecular dynamics using the accelerated weighted ensemble.Predicting the Kinetics of RNA Oligonucleotides Using Markov State Models.On the Application of Molecular-Dynamics Based Markov State Models to Functional Proteins.Automatic Selection of Order Parameters in the Analysis of Large Scale Molecular Dynamics Simulations.Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering.Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.The social network (of protein conformations)Structural disorder of folded proteins: isotope-edited 2D IR spectroscopy and Markov state modeling.Variational cross-validation of slow dynamical modes in molecular kinetics.Systematically constructing kinetic transition network in polypeptide from top to down: trajectory mapping.Extracting intrinsic dynamic parameters of biomolecular folding from single-molecule force spectroscopy experiments.Investigating how peptide length and a pathogenic mutation modify the structural ensemble of amyloid beta monomer.A comparison of weighted ensemble and Markov state model methodologies.Activation pathway of Src kinase reveals intermediate states as targets for drug design Protein folding is mechanistically robust.

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Everything you wanted to know about Markov State Models but were afraid to ask

http://www.wikidata.org/entity/Q24616866

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2010 nî lūn-bûn

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2010 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած

@hyw

2010 թվականի սեպտեմբերին հրատարակված գիտական հոդված

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2010年の論文

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2010年学术文章

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2010年学术文章

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2010年学术文章

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2010年学术文章

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2010年学术文章

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2010年學術文章

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Everything you wanted to know about Markov State Models but were afraid to ask

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Everything you wanted to know about Markov State Models but were afraid to ask

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Everything you wanted to know about Markov State Models but were afraid to ask

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Everything you wanted to know about Markov State Models but were afraid to ask

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Everything you wanted to know about Markov State Models but were afraid to ask

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Everything you wanted to know about Markov State Models but were afraid to ask

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Gregory R Bowman

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Kyle Beauchamp

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Vijay S Pande

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P2860

Molecular simulation of ab initio protein folding for a millisecond folder NTL9(1-39)

The predicted structure of the headpiece of the Huntingtin protein and its implications on Huntingtin aggregation

Simulating oligomerization at experimental concentrations and long timescales: A Markov state model approach

Accelerating molecular dynamic simulation on graphics processing units

Using massively parallel simulation and Markovian models to study protein folding: examining the dynamics of the villin headpiece

The protein folding problem

Enhanced modeling via network theory: Adaptive sampling of Markov state models.

Experimental tests of villin subdomain folding simulations.

Src kinase conformational activation: thermodynamics, pathways, and mechanisms.

Rapid equilibrium sampling initiated from nonequilibrium data

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