4.8 Article

Application of a polarizable force field to calculations of relative protein-ligand binding affinities

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。
Article Biochemistry & Molecular Biology

Predicting absolute ligand binding free energies to a simple model site

David L. Mobley et al.

JOURNAL OF MOLECULAR BIOLOGY (2007)

Article Chemistry, Physical

Anisotropic nonadditive ab initio force field for noncovalent interactions of H2

A. G. Donchev et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Multidisciplinary Sciences

Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field

A. G. Donchev et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)

Article Biochemistry & Molecular Biology

Statistical and molecular dynamics studies of buried waters in globular proteins

S Park et al.

PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS (2005)

Article Multidisciplinary Sciences

A quantum mechanical polarizable force field for biomolecular interactions

AG Donchev et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

Article Multidisciplinary Sciences

Calculation of absolute protein-ligand binding free energy from computer simulations

HJ Woo et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

Review Biochemistry & Molecular Biology

Enhancing the accuracy, the efficiency and the scope of free energy simulations

T Rodinger et al.

CURRENT OPINION IN STRUCTURAL BIOLOGY (2005)

Article Chemistry, Multidisciplinary

A free energy calculation study of the effect of H→F substitution on binding affinity in ligand-antibody interactions

M Saito et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Physical

Efficient simulation method for polarizable protein force fields: Application to the simulation of BPTI in liquid

E Harder et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Article Chemistry, Multidisciplinary

CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations

S Patel et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Physical

Absolute binding free energies: A quantitative approach for their calculation

S Boresch et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2003)

Article Biochemistry & Molecular Biology

Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease inhibitors

BA Katz et al.

JOURNAL OF MOLECULAR BIOLOGY (2003)

Review Chemistry, Multidisciplinary

Free energy simulations come of age: Protein-ligand recognition

T Simonson et al.

ACCOUNTS OF CHEMICAL RESEARCH (2002)

Review Biochemistry & Molecular Biology

A review of protein-small molecule docking methods

RD Taylor et al.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2002)

Article Chemistry, Medicinal

Computational binding studies of human pp60c-src SH2 domain with a series of nonpeptide, phosphophenyl-containing ligands

DJ Price et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2000)

Article Biochemistry & Molecular Biology

The Protein Data Bank

HM Berman et al.

NUCLEIC ACIDS RESEARCH (2000)