4.7 Article

FEARCF a multidimensional free energy method for investigating conformational landscapes and chemical reaction mechanisms

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

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)

Article Chemistry, Multidisciplinary

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)

Review Chemistry, Multidisciplinary

CHARMM: The Biomolecular Simulation Program

B. R. Brooks et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Review Chemistry, Multidisciplinary

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)

Article Chemistry, Physical

Free Energies from Adaptive Reaction Coordinate Forces (FEARCF): an application to ring puckering

Christopher B. Barnett et al.

MOLECULAR PHYSICS (2009)

Article Chemistry, Physical

Adaptive biasing force method for scalar and vector free energy calculations

Eric Darve et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Stereoelectronic and Solvation Effects Determine Hydroxymethyl Conformational Preferences in Monosaccharides

Christopher B. Barnett et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Review Chemistry, Multidisciplinary

Quantum mechanical/molecular mechanical simulation study of the mechanism of hairpin ribozyme catalysis

Kwangho Nam et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Chemistry, Multidisciplinary

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)

Article Chemistry, Medicinal

Puckering coordinates of monocyclic rings by triangular decomposition

Anthony D. Hill et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)

Article Chemistry, Physical

A comparison of methods to compute the potential of mean force

Daniel Trzesniak et al.

CHEMPHYSCHEM (2007)

Article Biochemistry & Molecular Biology

Mapping the conformational itinerary of β-glycosidases by X-ray crystallography

GJ Davies et al.

BIOCHEMICAL SOCIETY TRANSACTIONS (2003)

Article Multidisciplinary Sciences

Escaping free-energy minima

A Laio et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)

Article Chemistry, Physical

Calculating free energies using average force

E Darve et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Physics, Multidisciplinary

Efficient, multiple-range random walk algorithm to calculate the density of states

FG Wang et al.

PHYSICAL REVIEW LETTERS (2001)

Review Chemistry, Physical

Femtochemistry: Atomic-scale dynamics of the chemical bond

AH Zewail

JOURNAL OF PHYSICAL CHEMISTRY A (2000)