Literature DB >> 24739152

Unknown unknowns: the challenge of systematic and statistical error in molecular dynamics simulations.

Tod D Romo1, Alan Grossfield2.   

Abstract

Mesh：

Substances：

Year:  2014        PMID： 24739152      PMCID： PMC4008789          DOI： 10.1016/j.bpj.2014.03.007

Source DB:  PubMed          Journal:  Biophys J        ISSN： 0006-3495            Impact factor:   4.033


× No keyword cloud information.
  5 in total

1.  Quantifying uncertainty and sampling quality in biomolecular simulations.

Authors:  Alan Grossfield; Daniel M Zuckerman
Journal:  Annu Rep Comput Chem       Date:  2009-01-01

2.  Block Covariance Overlap Method and Convergence in Molecular Dynamics Simulation.

Authors:  Tod D Romo; Alan Grossfield
Journal:  J Chem Theory Comput       Date:  2011-07-01       Impact factor: 6.006

3.  Convergence of molecular dynamics simulations of membrane proteins.

Authors:  Alan Grossfield; Scott E Feller; Michael C Pitman
Journal:  Proteins       Date:  2007-04-01

4.  Indolicidin binding induces thinning of a lipid bilayer.

Authors:  Chris Neale; Jenny C Y Hsu; Christopher M Yip; Régis Pomès
Journal:  Biophys J       Date:  2014-04-15       Impact factor: 4.033

5.  Accelerating Convergence in Molecular Dynamics Simulations of Solutes in Lipid Membranes by Conducting a Random Walk along the Bilayer Normal.

Authors:  Chris Neale; Chris Madill; Sarah Rauscher; Régis Pomès
Journal:  J Chem Theory Comput       Date:  2013-07-17       Impact factor: 6.006
  5 in total
  15 in total

1.  Thermodynamics of Micelle Formation and Membrane Fusion Modulate Antimicrobial Lipopeptide Activity.

Authors:  Dejun Lin; Alan Grossfield
Journal:  Biophys J       Date:  2015-08-18       Impact factor: 4.033

2.  Thermodynamics of antimicrobial lipopeptide binding to membranes: origins of affinity and selectivity.

Authors:  Dejun Lin; Alan Grossfield
Journal:  Biophys J       Date:  2014-10-21       Impact factor: 4.033

3.  Induction of peptide bond dipoles drives cooperative helix formation in the (AAQAA)3 peptide.

Authors:  Jing Huang; Alexander D MacKerell
Journal:  Biophys J       Date:  2014-08-19       Impact factor: 4.033

4.  The Plasma Membrane as a Competitive Inhibitor and Positive Allosteric Modulator of KRas4B Signaling.

Authors:  Chris Neale; Angel E García
Journal:  Biophys J       Date:  2020-01-22       Impact factor: 4.033

5.  Simulating Current-Voltage Relationships for a Narrow Ion Channel Using the Weighted Ensemble Method.

Authors:  Joshua L Adelman; Michael Grabe
Journal:  J Chem Theory Comput       Date:  2015-04-14       Impact factor: 6.006

6.  Insights from molecular dynamics simulations for computational protein design.

Authors:  Matthew Carter Childers; Valerie Daggett
Journal:  Mol Syst Des Eng       Date:  2017-01-09

7.  Lightweight object oriented structure analysis: tools for building tools to analyze molecular dynamics simulations.

Authors:  Tod D Romo; Nicholas Leioatts; Alan Grossfield
Journal:  J Comput Chem       Date:  2014-10-18       Impact factor: 3.376

Review 8.  Molecular dynamics: a powerful tool for studying the medicinal chemistry of ion channel modulators.

Authors:  Daniel Şterbuleac
Journal:  RSC Med Chem       Date:  2021-07-22

9.  Effects of cholesterol on the mechanism of fengycin, a biofungicide.

Authors:  Sreyoshi Sur; Alan Grossfield
Journal:  Biophys J       Date:  2022-04-14       Impact factor: 3.699

10.  In Silico Prediction of the Binding, Folding, Insertion, and Overall Stability of Membrane-Active Peptides.

Authors:  Nicolas Frazee; Violeta Burns; Chitrak Gupta; Blake Mertz
Journal:  Methods Mol Biol       Date:  2021
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.