相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2
Ciro A. Guido et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules
Gregoire A. Gallet et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Clustering biomolecular complexes by residue contacts similarity
Joao P. G. L. M. Rodrigues et al.
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2012)
Structural and Electronic Properties of Sin, Gen, and SinGen Clusters
Habib Ur Rehman et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Which similarity measure is better for analyzing protein structures in a molecular dynamics trajectory?
Pilar Cossio et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale
Fabio Pietrucci et al.
PHYSICAL REVIEW LETTERS (2011)
Dissociation of NaCl in water from ab initio molecular dynamics simulations
Jeff Timko et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength
Chao Zhang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Going beyond Clustering in MD Trajectory Analysis: An Application to Villin Headpiece Folding
Aruna Rajan et al.
PLOS ONE (2010)
Progress and challenges in the automated construction of Markov state models for full protein systems
Gregory R. Bowman et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters
In Suk Joung et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
Berk Hess et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations
In Suk Joung et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Coarse master equations for peptide folding dynamics
Nicolae-Viorel Buchete et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Clustering molecular dynamics trajectories: 1. Characterizing the performance of different clustering algorithms
Jianyin Shao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Canonical sampling through velocity rescaling
Giovanni Bussi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Global minimum determination of the Born-Oppenheimer surface within density functional theory
S Goedecker et al.
PHYSICAL REVIEW LETTERS (2005)
Describing protein folding kinetics by molecular dynamics simulations. 1. Theory
WC Swope et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Escaping free-energy minima
A Laio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
分享论文
