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。Ring Puckering: A Metric for Evaluating the Accuracy of AM1, PM3, PM3CARB-1, and SCC-DFTB Carbohydrate QM/MM Simulations
Christopher B. Barnett et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Pyranose Ring Transition State Is Derived from Cellobiohydrolase I Induced Conformational Stability and Glycosidic Bond Polarization
Christopher B. Barnett et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
CHARMM: The Biomolecular Simulation Program
B. R. Brooks et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Critical Role of Substrate Conformational Change in the Proton Transfer Process Catalyzed by 4-Oxalocrotonate Tautomerase
J. Javier Ruiz-Pernia et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Free Energies from Adaptive Reaction Coordinate Forces (FEARCF): an application to ring puckering
Christopher B. Barnett et al.
MOLECULAR PHYSICS (2009)
Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method
Ilja V. Khavrutskii et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Adaptive biasing force method for scalar and vector free energy calculations
Eric Darve et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Stereoelectronic and Solvation Effects Determine Hydroxymethyl Conformational Preferences in Monosaccharides
Christopher B. Barnett et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Quantum mechanical/molecular mechanical simulation study of the mechanism of hairpin ribozyme catalysis
Kwangho Nam et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Molecular dynamics Simulations of the catalytic pathway of a cysteine protease: A combined QM/MM study of human cathepsin K
Shuhua Ma et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Extension of the self-consistent-charge density-functional tight-binding method: Third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction
Yang Yang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Puckering coordinates of monocyclic rings by triangular decomposition
Anthony D. Hill et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
A comparison of methods to compute the potential of mean force
Daniel Trzesniak et al.
CHEMPHYSCHEM (2007)
Free energy surfaces for the α(1→4)-glycosidic linkage:: Implications for polysaccharide solution structure and dynamics
MM Kuttel et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Towards a quantum mechanical force field for carbohydrates: a reparametrized semi-empirical MO approach
JP McNamara et al.
CHEMICAL PHYSICS LETTERS (2004)
Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution
R Rajamani et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Mapping the conformational itinerary of β-glycosidases by X-ray crystallography
GJ Davies et al.
BIOCHEMICAL SOCIETY TRANSACTIONS (2003)
Carbohydrate solution simulations: Producing a force field with experimentally consistent primary alcohol rotational frequencies and populations
M Kuttel et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Escaping free-energy minima
A Laio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
Calculating free energies using average force
E Darve et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The conformational origin of the barrier to the formation of neighboring group assistance in glycosylation reactions:: A dynamical density functional theory study
A Bérces et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Efficient, multiple-range random walk algorithm to calculate the density of states
FG Wang et al.
PHYSICAL REVIEW LETTERS (2001)
A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method
Q Cui et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Femtochemistry: Atomic-scale dynamics of the chemical bond
AH Zewail
JOURNAL OF PHYSICAL CHEMISTRY A (2000)