Multicopy molecular dynamics simulations suggest how to reconcile crystallographic and product formation data for camphor enantiomers bound to cytochrome P-450cam

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

The missing term in effective pair potentials

1987 • 12,201 citations

High-resolution crystal structure of cytochrome P450cam

1987 • 1,396 citations

Cytochrome P-450. Multiplicity of isoforms, substrates, and catalytic and regulatory mechanisms

1991 • 675 citations

Reactions and significance of cytochrome P-450 enzymes

1991 • 596 citations

Crystal structure of substrate-free Pseudomonas putida cytochrome P-450

1986 • 545 citations

Enhanced sampling in molecular dynamics: use of the time-dependent Hartree approximation for a simulation of carbon monoxide diffusion through myoglobin

1990 • 509 citations

Crystal structures of metyrapone- and phenylimidazole-inhibited complexes of cytochrome P-450cam

1987 • 216 citations

Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: factors controlling P-450 substrate hydroxylation

1991 • 212 citations

Modeling side chains in peptides and proteins: Application of the locally enhanced sampling and the simulated annealing methods to find minimum energy conformations

1991 • 184 citations

Molecular docking using surface complementarity

1996 • 161 citations

Cytochrome P450 _cam : crystallography, oxygen activation, and electron transfer ¹

1992 • 160 citations

Camphor binding of Pseudomonas putida cytochrome P-450. Kinetics and thermodynamics of the reaction

1972 • 146 citations

Uncoupling Oxygen Transfer and Electron Transfer in the Oxygenation of Camphor Analogues by Cytochrome P450-CAM

1995 • 108 citations

Inhibitor-induced conformational change in cytochrome P-450CAM

1993 • 98 citations

Thermodynamics of water mediating protein-ligand interactions in cytochrome P450cam: a molecular dynamics study

1995 • 95 citations

Computational Alchemy To Calculate Absolute Protein−Ligand Binding Free Energy

1998 • 93 citations

Molecular docking using surface complementarity

1996 • 84 citations

Kinetics of peptide folding: computer simulations of SYPFDV and peptide variants in water 1 1Edited by G. von Heijne

1997 • 70 citations

ARGOS, a vectorized general molecular dynamics program

1990 • 68 citations

Prediction of Regiospecific Hydroxylation of Camphor Analogs by Cytochrome P450cam

1995 • 63 citations

Energy equipartitioning in the classical time-dependent Hartree approximation

1991 • 58 citations

Crystal structure of cytochrome P‐450cam complexed with the (1S)‐camphor enantiomer

1997 • 57 citations

Hydration energy landscape of the active site cavity in cytochrome P450cam.

1998 • 55 citations

Improved Binding of Cytochrome P450cam Substrate Analogues Designed To Fill Extra Space in the Substrate Binding Pocket

1996 • 51 citations

Hydration energy landscape of the active site cavity in cytochrome P450cam

1998 • 51 citations

Deuterium Magic Angle Spinning Studies of Substrates Bound to Cytochrome P450

1999 • 50 citations

Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy

1997 • 41 citations

Solvation of the active site of cytochrome P450-cam

1990 • 35 citations

Computer determination of peptide conformations in water: different roads to structure.

1995 • 32 citations

Application of the locally enhanced sampling (LES) and a mean field with a binary collision correction (cLES) to the simulation of argon diffusion and nitric oxide recombination in myoglobin

1994 • 28 citations

Structural Changes in Cytochrome P-450_camEffected by the Binding of the Enantiomers (1R)-Camphor and (1S)-Camphor

1996 • 25 citations

CASP2 molecular docking predictions with the LIGIN software

1997 • 20 citations

Substrate mobility in thiocamphor-bound cytochrome P450_cam: an explanation of the conflict between the observed product profile and the X-ray structure

1993 • 19 citations

The syntheses of 1R- and 1S-5-methylenylcamphor and their epoxidation by cytochrome P-450-CAM

1993 • 18 citations

Theoretical analysis of the multicopy sampling method in molecular modeling

1993 • 18 citations