Publications

1539 Publications visible to you, out of a total of 1539

Electrostatics and Diffusion of Molecules in Solution: Simulations with the University of Houston Brownian Dynamics Program

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Jeffry D. Madura, James M. Briggs, Rebecca C. Wade, Malcolm E. Davis, Brock A. Luty, Andrew Ilin, Jan Antosiewicz, Michael K. Gilson, Babak Bagheri, L.Ridgway Scott, J.Andrew McCammon

Date Published: 1995

Publication Type: Journal

DOI: 10.1016/0010-4655(95)00043-F

Citation: Computer Physics Communications 91(1-3):57-95

Created: 13th Dec 2019 at 11:52, Last updated: 5th Mar 2024 at 21:24

Thermodynamics of Water Mediating Protein-Ligand Interactions in Cytochrome P450cam: A Molecular Dynamics Study

Molecular and Cellular Modeling

Abstract

Not specified

Authors: V. Helms, R.C. Wade

Date Published: 1995

Publication Type: Journal

DOI: 10.1016/S0006-3495(95)79955-6

Citation: Biophysical Journal 69(3):810-824

Created: 13th Dec 2019 at 11:52, Last updated: 5th Mar 2024 at 21:24

Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Angel R. Ortiz, M. Teresa Pisabarro, Federico Gago, Rebecca C. Wade

Date Published: 1995

Publication Type: Journal

DOI: 10.1021/jm00014a020

Citation: J. Med. Chem. 38(14):2681-2691

Created: 13th Dec 2019 at 11:52, Last updated: 5th Mar 2024 at 21:24

De-Novo Design von Liganden zur Blockierung der Substratzugaenlichkeit von Cytochrom P450cam

Molecular and Cellular Modeling

Abstract

Not specified

Author: Michael Degenhardt

Date Published: 1995

Publication Type: Diplom Thesis

Citation: Biology, Ruperto-Carola University, Heidelberg

Created: 12th Feb 2020 at 14:58, Last updated: 5th Mar 2024 at 21:24

Biological Applications of Electrostatic Calculations and Brownian Dynamics Simulations

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Jeffry D. Madura, Malcolm E. Davist, Michael K. Gilson, Rebecca C. Wades, Brock A. Luty, J. Andrew McCammon

Date Published: 1994

Publication Type: Journal

DOI: 10.1002/9780470125823.ch4

Citation: Reviews in Computational Chemistry,pp.229-267,John Wiley & Sons, Inc.

Created: 13th Dec 2019 at 11:53, Last updated: 5th Mar 2024 at 21:24

Rational Drug Design: GRID- and LUDI-based Structural Modifications of a Human Synovial Fluid Phospholipase A2 Inhibitor Leading to Enhanced Activity.

Molecular and Cellular Modeling

Abstract

Not specified

Authors: M.T. Pisabarro, A. Palomer, A.R. Ortiz, R.C. Wade, F. Gago, D. Mauleón, G. Carganico

Date Published: 1994

Publication Type: Journal

DOI: 10.1016/0263-7855(94)80054-5

Citation: Journal of Molecular Graphics 12(1):72

Created: 13th Dec 2019 at 11:53, Last updated: 5th Mar 2024 at 21:24

Simulation of Enzyme-Substrate Encounter with Gated Active Sites

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Rebecca C. Wade, Brock A. Luty, Eugene Demchuk, Jeffry D. Madura, Malcolm E. Davis, James M. Briggs, J. Andrew McCammon

Date Published: 1994

Publication Type: Journal

DOI: 10.1038/nsb0194-65

Citation: Nat Struct Mol Biol 1(1):65-69

Created: 13th Dec 2019 at 11:53, Last updated: 5th Mar 2024 at 21:24

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