WESTPA: an interoperable, highly scalable software package for weighted ensemble simulation and analysis
about
Efficient Atomistic Simulation of Pathways and Calculation of Rate Constants for a Protein-Peptide Binding Process: Application to the MDM2 Protein and an Intrinsically Disordered p53 Peptide.Unbiased Rare Event Sampling in Spatial Stochastic Systems Biology Models Using a Weighted Ensemble of TrajectoriesOpen source molecular modelingAWE-WQ: fast-forwarding molecular dynamics using the accelerated weighted ensemble.Simulating Current-Voltage Relationships for a Narrow Ion Channel Using the Weighted Ensemble Method.SParSE++: improved event-based stochastic parameter search.Computational Membrane Biophysics: From Ion Channels Interactions with Drugs to Cellular Function.Bridging Microscopic and Macroscopic Mechanisms of p53-MDM2 Binding with Kinetic Network Models.Path-sampling strategies for simulating rare events in biomolecular systems.Weighted Ensemble Simulation: Review of Methodology, Applications, and Software.Estimating first-passage time distributions from weighted ensemble simulations and non-Markovian analyses.Simulating Replica Exchange: Markov State Models, Proposal Schemes, and the Infinite Swapping Limit.Tabulation as a high-resolution alternative to coarse-graining protein interactions: Initial application to virus capsid subunits.Adaptive simulations, towards interactive protein-ligand modeling.Efficient stochastic simulation of chemical kinetics networks using a weighted ensemble of trajectories.DNA-Binding Kinetics Determines the Mechanism of Noise-Induced Switching in Gene NetworksHighly Efficient Computation of the Basal kon using Direct Simulation of Protein-Protein Association with Flexible Molecular Models.Automated placement of interfaces in conformational kinetics calculations using machine learning.Efficiently sampling conformations and pathways using the concurrent adaptive sampling (CAS) algorithm.Focused conformational sampling in proteins.Flexibility vs Preorganization: Direct Comparison of Binding Kinetics for a Disordered Peptide and Its Exact Preorganized Analogues.Large enhancement of response times of a protein conformational switch by computational design.
P2860
Q27301215-96D80698-D8E2-410A-8D43-BD894407ECACQ28553092-F601B1FE-2AEB-4F45-B9D6-0922C36D6831Q28598346-EB9E8D3B-3C3F-4860-A466-E69BE0AB9559Q34408314-1ABAF7A8-722A-4B82-B237-406B035596C6Q36069614-A2E15854-058A-4BBC-82AB-4CF18C9A78F2Q36203625-C265C9B5-3749-4B1D-A7F2-BF06D6F3B43BQ38605343-30BE04D5-D105-4299-ACE7-D93A95AFEAC3Q38611563-96148EBD-E921-4302-A3EE-C69A7532B5D3Q39041529-FBB9C467-D516-4B38-9706-FB6A2D02324EQ39182237-44F500FC-4557-4733-B734-B110EBDD88A5Q39721655-36D5429C-102B-4419-907A-D71CE7746B26Q40958993-04760725-556E-4530-9EE1-76EAA51A421DQ41005036-EDE8ECBD-139A-4493-B50A-798CABECA526Q41436607-396C9FB8-E789-4067-B2E6-2AB3CDFF7BCEQ41898830-68D53932-570C-41ED-B0AF-369847CBAE69Q42100326-4951FBC6-6CA6-4AC5-BF37-B101A2DF069AQ42685544-8E65E902-A4C4-48E5-BE1C-4BDDF3C9C300Q45944753-1B97E60C-6505-4B2C-B072-6FE0D4DD2484Q46510342-245EDED0-9E87-42D9-82E6-8916F430DD7DQ47373683-D0EFD5EB-BB9D-4CE4-90D6-74CBD70FA791Q47675885-AC4A8AE1-F357-4FCE-93B1-E7856A33818BQ52663562-86F38D58-CC00-4DC1-9D68-0FAAC7597107
P2860
WESTPA: an interoperable, highly scalable software package for weighted ensemble simulation and analysis
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
WESTPA: an interoperable, high ...... semble simulation and analysis
@ast
WESTPA: an interoperable, high ...... semble simulation and analysis
@en
type
label
WESTPA: an interoperable, high ...... semble simulation and analysis
@ast
WESTPA: an interoperable, high ...... semble simulation and analysis
@en
prefLabel
WESTPA: an interoperable, high ...... semble simulation and analysis
@ast
WESTPA: an interoperable, high ...... semble simulation and analysis
@en
P2093
P2860
P356
P1476
WESTPA: an interoperable, high ...... semble simulation and analysis
@en
P2093
Adam J Pratt
Daniel M Zuckerman
David W Wang
Ernesto Suárez
Joseph W Kaus
Joshua L Adelman
Kim F Wong
Lillian T Chong
Matthew C Zwier
Michael Grabe
P2860
P304
P356
10.1021/CT5010615
P577
2015-02-01T00:00:00Z