4.1 Article Data Paper

Data for molecular dynamics simulations of Escherichia coli cytochrome bd oxidase with the Amber force field

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 Chemistry, Physical

Redox potential replica exchange molecular dynamics at constant pH in AMBER: implementation and validation

Vinicius Wilian D. Cruzeiro et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Chemistry, Medicinal

MCPB.py: A Python Based Metal Center Parameter Builder

Pengfei Li et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)

Article Chemistry, Physical

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

James A. Maier et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Computer Science, Interdisciplinary Applications

XSEDE: Accelerating Scientific Discovery

John Towns et al.

COMPUTING IN SCIENCE & ENGINEERING (2014)

Article Chemistry, Physical

Lipid14: The Amber Lipid Force Field

Callum J. Dickson et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Review Biochemistry & Molecular Biology

Small ligand-globin interactions: Reviewing lessons derived from computer simulation

Luciana Capece et al.

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS (2013)

Article Chemistry, Physical

Charge Parametrization of the DvH-c3 Heme Group: Validation Using Constant-(pH,E) Molecular Dynamics Simulations

Joao Henriques et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Article Chemistry, Physical

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions

Mats H. M. Olsson et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

Molecular dynamics simulations and quantum chemical calculations on β-cyclodextrin spironolactone complex

Philipp Weinzinger et al.

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY (2007)

Article Biochemical Research Methods

Automatic atom type and bond type perception in molecular mechanical calculations

Junmei Wang et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2006)

Review Chemistry, Multidisciplinary

Quantum mechanical continuum solvation models

J Tomasi et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)