Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle

Improved Cytochrome P450 3A4 Molecular Models Accurately Predict the Phe215 Requirement for Raloxifene Dehydrogenation Selectivity

(2010) Chad D. Moore et al.   BIOCHEMISTRY

CYP3A4-Mediated Oxygenation versus Dehydrogenation of Raloxifene

(2010) Chad D. Moore et al.   BIOCHEMISTRY

Structural Survey of Zinc-Containing Proteins and Development of the Zinc AMBER Force Field (ZAFF)

(2010) Martin B. Peters et al.   Journal of Chemical Theory and Computation

Exploring atomic resolution physiology on a femtosecond to millisecond timescale using molecular dynamics simulations

(2010) Ron O. Dror et al.   JOURNAL OF GENERAL PHYSIOLOGY

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

(2010) François-Yves Dupradeau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure-based Drug Metabolism Predictions for Drug Design

(2009) Hao Sun et al.   Chemical Biology & Drug Design

Hydrocarbon Hydroxylation by Cytochrome P450 Enzymes

(2009) Paul R. Ortiz de Montellano   CHEMICAL REVIEWS

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

S K-edge XAS and DFT Calculations on Cytochrome P450: Covalent and Ionic Contributions to the Cysteine-Fe Bond and Their Contribution to Reactivity

(2009) Abhishek Dey et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A systematic molecular dynamics study of nearest-neighbor effects on base pair and base pair step conformations and fluctuations in B-DNA

(2009) Richard Lavery et al.   NUCLEIC ACIDS RESEARCH

Discovery Through the Computational Microscope

(2009) Eric H. Lee et al.   STRUCTURE

Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450cam†

(2008) Ahmet Altun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cytochrome P450 and Chemical Toxicology

(2007) F. Peter Guengerich   CHEMICAL RESEARCH IN TOXICOLOGY