UB Paderborn / Katalog / Suche / in CDI

Identifying and Characterizing Binding Sites and Assessing Druggability

Journal of Chemical Information and Modeling, 2009-02, Vol.49 (2), p.377-389

Halgren, Thomas A

2009

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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes

Journal of medicinal chemistry, 2006-10, Vol.49 (21), p.6177-6196

2006

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MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular‐interaction energies and geometries

Journal of computational chemistry, 1999-05, Vol.20 (7), p.730-748

Halgren, Thomas A.

1999

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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening

Journal of medicinal chemistry, 2004-03, Vol.47 (7), p.1750-1759

2004

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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Journal of medicinal chemistry, 2004-03, Vol.47 (7), p.1739-1749

2004

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Integrated Modeling Program, Applied Chemical Theory (IMPACT)

Journal of computational chemistry, 2005-12, Vol.26 (16), p.1752-1780

2005

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Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests

Journal of computational chemistry, 2002-12, Vol.23 (16), p.1515-1531

2002

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The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters

Journal of the American Chemical Society, 1992-09, Vol.114 (20), p.7827-7843

Halgren, Thomas A

1992

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Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

Journal of computational chemistry, 1996-04, Vol.17 (5-6), p.490-519

Halgren, Thomas A.

1996

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MMFF VI. MMFF94s option for energy minimization studies

Journal of computational chemistry, 1999-05, Vol.20 (7), p.720-729

Halgren, Thomas A.

1999

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Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields

Journal of the American Chemical Society, 1997-06, Vol.119 (25), p.5908-5920

1997

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Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94

Journal of computational chemistry, 1996-04, Vol.17 (5-6), p.553-586

Halgren, Thomas A.

1996

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Polarizable force fields

Current Opinion in Structural Biology, 2001-04, Vol.11 (2), p.236-242

2001

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Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules

Journal of computational chemistry, 1996-04, Vol.17 (5-6), p.616-641

Halgren, Thomas A.

1996

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A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein−Ligand Interactions

Journal of chemical theory and computation, 2005-07, Vol.1 (4), p.694-715

2005

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Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions

Journal of computational chemistry, 1996-04, Vol.17 (5-6), p.520-552

Halgren, Thomas A.

1996

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Kinetics and Equilibrium Constants for Reactions of α-Phenyl-Substituted Cyclopropylcarbinyl Radicals

Journal of the American Chemical Society, 2000-04, Vol.122 (13), p.2988-2994

2000

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Potential energy functions

Current opinion in structural biology, 1995-04, Vol.5 (2), p.205-210

Halgren, Thomas A

1995

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A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site

Journal of medicinal chemistry, 1995-01, Vol.38 (2), p.305-317

1995

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Merck molecular force field. IV. conformational energies and geometries for MMFF94

Journal of computational chemistry, 1996-04, Vol.17 (5-6), p.587-615

1996

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Maximally diagonal force constants in dependent angle-bending coordinates. II. Implications for the design of empirical force fields

Journal of the American Chemical Society, 1990-06, Vol.112 (12), p.4710-4723

Halgren, Thomas A

1990

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The synchronous-transit method for determining reaction pathways and locating molecular transition states

Chemical physics letters, 1977-07, Vol.49 (2), p.225-232

1977

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Design and synthesis of P2-P1'-linked macrocyclic human renin inhibitors

Journal of medicinal chemistry, 1991-09, Vol.34 (9), p.2692-2701

1991

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Highly potent, orally active diester macrocyclic human renin inhibitors

Journal of medicinal chemistry, 1992-10, Vol.35 (21), p.3755-3773

1992

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A molecular orbital study of the role of borane(5) in the hydrolysis of tetrahydroborate ion

Journal of the American Chemical Society, 1976-06, Vol.98 (12), p.3442-3451

1976

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Identifying and Characterizing Binding Sites and Assessing Druggability

Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes

MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular‐interaction energies and geometries

Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening

Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Integrated Modeling Program, Applied Chemical Theory (IMPACT)

Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests

The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

MMFF VI. MMFF94s option for energy minimization studies

Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields

Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94

Polarizable force fields

Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules

A Polarizable Force Field and Continuum Solvation Methodology for Modeling of Protein−Ligand Interactions

Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions

Kinetics and Equilibrium Constants for Reactions of α-Phenyl-Substituted Cyclopropylcarbinyl Radicals

Potential energy functions

A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site

Merck molecular force field. IV. conformational energies and geometries for MMFF94

Maximally diagonal force constants in dependent angle-bending coordinates. II. Implications for the design of empirical force fields

The synchronous-transit method for determining reaction pathways and locating molecular transition states

Design and synthesis of P2-P1'-linked macrocyclic human renin inhibitors

Highly potent, orally active diester macrocyclic human renin inhibitors

A molecular orbital study of the role of borane(5) in the hydrolysis of tetrahydroborate ion

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