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Literature DB >> 16200637

Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.

William L Jorgensen¹, Julian Tirado-Rives.

Abstract

An overview is provided of the capabilities for the current versions of the BOSS and MCPRO programs for molecular modeling of organic and biomolecular systems. Recent applications are noted, particularly for QM/MM studies of organic and enzymatic reactions and for protein-ligand binding. (c) 2005 Wiley Periodicals, Inc.

Mesh：

Year: 2005 PMID： 16200637 DOI： 10.1002/jcc.20297

Source DB: PubMed Journal: J Comput Chem ISSN： 0192-8651 Impact factor: 3.376

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Cited

123 in total

1. Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors.

Authors: James Luccarelli; Julien Michel; Julian Tirado-Rives; William L Jorgensen
Journal: J Chem Theory Comput Date: 2010-01-01 Impact factor: 6.006

2. Characterizing the intramolecular H-bond and secondary structure in methylated GlyGlyH+ with H2 predissociation spectroscopy.

Authors: Christopher M Leavitt; Arron B Wolk; Michael Z Kamrath; Etienne Garand; Michael J Van Stipdonk; Mark A Johnson
Journal: J Am Soc Mass Spectrom Date: 2011-08-27 Impact factor: 3.109

Molecular modeling of organic and biomolecular systems using BOSS and MCPRO.

1. Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors.

2. Characterizing the intramolecular H-bond and secondary structure in methylated GlyGlyH+ with H2 predissociation spectroscopy.

3. Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF).

4. A remote arene-binding site on prostate specific membrane antigen revealed by antibody-recruiting small molecules.

5. Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations.

6. Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.

7. Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.

8. QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase.

9. Treatment of Halogen Bonding in the OPLS-AA Force Field; Application to Potent Anti-HIV Agents.

10. Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization.