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。Umbrella integration with higher-order correction terms
Johannes Kaestner
JOURNAL OF CHEMICAL PHYSICS (2012)
Variational principles in a chemical reaction
Kenichi Fukui
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Umbrella integration in two or more reaction coordinates
Johannes Kaestner
JOURNAL OF CHEMICAL PHYSICS (2009)
Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface
Hao Hu et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Superlinearly converging dimer method for transition state search
Johannes Kaestner et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
On-the-fly string method for minimum free energy paths calculation
Luca Maragliano et al.
CHEMICAL PHYSICS LETTERS (2007)
QM/MM minimum free-energy path: Methodology and application to triosephosphate isomerase
Hao Hu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Harmonic Fourier beads method for studying rare events on rugged energy surfaces
Ilja V. Khavrutskii et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
String method in collective variables: Minimum free energy paths and isocommittor surfaces
Luca Maragliano et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Analysis of the statistical error in umbrella sampling simulations by umbrella integration
Johannes Kaestner et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
A Heyden et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method:: umbrella integration -: art. no. 144104
J Kästner et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Tracing the minimum-energy path on the free-energy surface
P Fleurat-Lessard et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The DL_POLY molecular dynamics package
W Smith et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)
A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion
B Ensing et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Comparison of methods for finding saddle points without knowledge of the final states
RA Olsen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
QUASI:: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
P Sherwood et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)
Theory of a systematic computational error in free energy differences
DM Zuckerman et al.
PHYSICAL REVIEW LETTERS (2002)
Escaping free-energy minima
A Laio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
Fast-growth thermodynamic integration: Error and efficiency analysis
G Hummer
JOURNAL OF CHEMICAL PHYSICS (2001)
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G Henkelman et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface
YK Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
分享论文
