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Results: 1-18 |
Results: 18
ANALYSIS OF ELECTROSTATIC POTENTIAL TRUNCATION SCHEMES IN SIMULATIONSOF POLAR-SOLVENTS
Authors: AQVIST J HANSSON T
Citation: J. Aqvist et T. Hansson, ANALYSIS OF ELECTROSTATIC POTENTIAL TRUNCATION SCHEMES IN SIMULATIONSOF POLAR-SOLVENTS, JOURNAL OF PHYSICAL CHEMISTRY B, 102(19), 1998, pp. 3837-3840
COMPUTATION OF AFFINITY AND SELECTIVITY - BINDING OF 2,4-DIAMINOPTERIDINE AND 2,4-DIAMINOQUINAZOLINE INHIBITORS TO DIHYDROFOLATE REDUCTASES
Authors: MARELIUS J GRAFFNERNORDBERG M HANSSON T HALLBERG A AQVIST J
Citation: J. Marelius et al., COMPUTATION OF AFFINITY AND SELECTIVITY - BINDING OF 2,4-DIAMINOPTERIDINE AND 2,4-DIAMINOQUINAZOLINE INHIBITORS TO DIHYDROFOLATE REDUCTASES, Journal of computer-aided molecular design, 12(2), 1998, pp. 119-131
LIGAND-BINDING AFFINITY PREDICTION BY LINEAR INTERACTION ENERGY METHODS
Authors: HANSSON T MARELIUS J AQVIST J
Citation: T. Hansson et al., LIGAND-BINDING AFFINITY PREDICTION BY LINEAR INTERACTION ENERGY METHODS, Journal of computer-aided molecular design, 12(1), 1998, pp. 27-35
CALCULATION OF LIGAND-BINDING FREE-ENERGIES FROM MOLECULAR-DYNAMICS SIMULATIONS
Authors: MARELIUS J HANSSON T AQVIST J
Citation: J. Marelius et al., CALCULATION OF LIGAND-BINDING FREE-ENERGIES FROM MOLECULAR-DYNAMICS SIMULATIONS, International journal of quantum chemistry, 69(1), 1998, pp. 77-88
ON THE REACTIVITY OF PHOSPHATE MONOESTER DIANIONS IN AQUEOUS-SOLUTION- BRONSTED LINEAR FREE-ENERGY RELATIONSHIPS DO NOT HAVE AN UNIQUE MECHANISTIC INTERPRETATION
Authors: FLORIAN J AQVIST J WARSHEL A
Citation: J. Florian et al., ON THE REACTIVITY OF PHOSPHATE MONOESTER DIANIONS IN AQUEOUS-SOLUTION- BRONSTED LINEAR FREE-ENERGY RELATIONSHIPS DO NOT HAVE AN UNIQUE MECHANISTIC INTERPRETATION, Journal of the American Chemical Society, 120(44), 1998, pp. 11524-11525
COMPUTER-SIMULATION OF PHENYL ESTER CLEAVAGE BY BETA-CYCLODEXTRIN IN SOLUTION
Authors: LUZHKOV V AQVIST J
Citation: V. Luzhkov et J. Aqvist, COMPUTER-SIMULATION OF PHENYL ESTER CLEAVAGE BY BETA-CYCLODEXTRIN IN SOLUTION, Journal of the American Chemical Society, 120(24), 1998, pp. 6131-6137
COMMENT TO DAURA,X, ET-AL, PROTEINS 25 89-103, 1996/
Authors: AQVIST J
Citation: J. Aqvist, COMMENT TO DAURA,X, ET-AL, PROTEINS 25 89-103, 1996/, Proteins, 28(2), 1997, pp. 143-143
ENERGETICS OF NUCLEOPHILE ACTIVATION IN A PROTEIN-TYROSINE-PHOSPHATASE
Authors: HANSSON T NORDLUND P AQVIST J
Citation: T. Hansson et al., ENERGETICS OF NUCLEOPHILE ACTIVATION IN A PROTEIN-TYROSINE-PHOSPHATASE, Journal of Molecular Biology, 265(2), 1997, pp. 118-127
CYCLIC HIV-1 PROTEASE INHIBITORS DERIVED FROM MANNITOL - SYNTHESIS, INHIBITORY POTENCIES, AND COMPUTATIONAL PREDICTIONS OF BINDING AFFINITIES
Authors: HULTEN J BONHAM NM NILLROTH U HANSSON T ZUCCARELLO G BOUZIDE A AQVIST J CLASSON B DANIELSON UH KARLEN A KVARNSTROM I SAMUELSSON B HALLBERG A
Citation: J. Hulten et al., CYCLIC HIV-1 PROTEASE INHIBITORS DERIVED FROM MANNITOL - SYNTHESIS, INHIBITORY POTENCIES, AND COMPUTATIONAL PREDICTIONS OF BINDING AFFINITIES, Journal of medicinal chemistry, 40(6), 1997, pp. 885-897
CALCULATION OF ABSOLUTE BINDING FREE-ENERGIES FOR CHARGED LIGANDS ANDEFFECTS OF LONG-RANGE ELECTROSTATIC INTERACTIONS
Authors: AQVIST J
Citation: J. Aqvist, CALCULATION OF ABSOLUTE BINDING FREE-ENERGIES FOR CHARGED LIGANDS ANDEFFECTS OF LONG-RANGE ELECTROSTATIC INTERACTIONS, Journal of computational chemistry, 17(14), 1996, pp. 1587-1597
ON THE VALIDITY OF ELECTROSTATIC LINEAR-RESPONSE IN POLAR-SOLVENTS
Authors: AQVIST J HANSSON T
Citation: J. Aqvist et T. Hansson, ON THE VALIDITY OF ELECTROSTATIC LINEAR-RESPONSE IN POLAR-SOLVENTS, Journal of physical chemistry, 100(22), 1996, pp. 9512-9521
COMPUTER-SIMULATION OF THE TRIOSEPHOSPHATE ISOMERASE CATALYZED REACTION
Authors: AQVIST J FOTHERGILL M
Citation: J. Aqvist et M. Fothergill, COMPUTER-SIMULATION OF THE TRIOSEPHOSPHATE ISOMERASE CATALYZED REACTION, The Journal of biological chemistry, 271(17), 1996, pp. 10010-10016
ESTIMATION OF BINDING FREE-ENERGIES FOR HIV PROTEINASE-INHIBITORS BY MOLECULAR-DYNAMICS SIMULATIONS
Authors: HANSSON T AQVIST J
Citation: T. Hansson et J. Aqvist, ESTIMATION OF BINDING FREE-ENERGIES FOR HIV PROTEINASE-INHIBITORS BY MOLECULAR-DYNAMICS SIMULATIONS, Protein engineering, 8(11), 1995, pp. 1137-1144
SUGAR RECOGNITION BY A GLUCOSE GALACTOSE RECEPTOR - EVALUATION OF BINDING ENERGETICS FROM MOLECULAR-DYNAMICS STIMULATIONS/
Authors: AQVIST J MOWBRAY SL
Citation: J. Aqvist et Sl. Mowbray, SUGAR RECOGNITION BY A GLUCOSE GALACTOSE RECEPTOR - EVALUATION OF BINDING ENERGETICS FROM MOLECULAR-DYNAMICS STIMULATIONS/, The Journal of biological chemistry, 270(17), 1995, pp. 9978-9981
NEW METHOD FOR PREDICTING BINDING-AFFINITY IN COMPUTER-AIDED DRUG DESIGN
Authors: AQVIST J MEDINA C SAMUELSSON JE
Citation: J. Aqvist et al., NEW METHOD FOR PREDICTING BINDING-AFFINITY IN COMPUTER-AIDED DRUG DESIGN, Protein engineering, 7(3), 1994, pp. 385-391
COMMENT ON TRANSFERABILITY OF ION MODELS
Authors: AQVIST J
Citation: J. Aqvist, COMMENT ON TRANSFERABILITY OF ION MODELS, Journal of physical chemistry, 98(33), 1994, pp. 8253-8255
SIMULATION OF ENZYME-REACTIONS USING VALENCE-BOND FORCE-FIELDS AND OTHER HYBRID QUANTUM-CLASSICAL APPROACHES
Authors: AQVIST J WARSHEL A
Citation: J. Aqvist et A. Warshel, SIMULATION OF ENZYME-REACTIONS USING VALENCE-BOND FORCE-FIELDS AND OTHER HYBRID QUANTUM-CLASSICAL APPROACHES, Chemical reviews, 93(7), 1993, pp. 2523-2544
FREE-ENERGY PERTURBATION SIMULATIONS OF CATION BINDING TO VALINOMYCIN
Authors: EISENMAN G ALVAREZ O AQVIST J
Citation: G. Eisenman et al., FREE-ENERGY PERTURBATION SIMULATIONS OF CATION BINDING TO VALINOMYCIN, Journal of inclusion phenomena and molecular recognition in chemistry, 12(1-4), 1992, pp. 23-53
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