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Results: 26-50/103
A MOLECULAR-DYNAMICS SIMULATION STUDY OF LIQUID CARBON-TETRACHLORIDE
Authors: TIRONI IG FONTANA P VANGUNSTEREN WF
Citation: Ig. Tironi et al., A MOLECULAR-DYNAMICS SIMULATION STUDY OF LIQUID CARBON-TETRACHLORIDE, Molecular simulation, 18(1-2), 1996, pp. 1-11
STRUCTURAL STABILITY OF DISULFIDE MUTANTS OF BASIC PANCREATIC TRYPSIN-INHIBITOR - A MOLECULAR-DYNAMICS STUDY
Authors: SCHIFFER CA VANGUNSTEREN WF
Citation: Ca. Schiffer et Wf. Vangunsteren, STRUCTURAL STABILITY OF DISULFIDE MUTANTS OF BASIC PANCREATIC TRYPSIN-INHIBITOR - A MOLECULAR-DYNAMICS STUDY, Proteins, 26(1), 1996, pp. 66-71
COMPUTER-SIMULATION OF PROTEIN-PROPERTIES - POSSIBILITIES AND LIMITATIONS
Authors: VANGUNSTEREN WF
Citation: Wf. Vangunsteren, COMPUTER-SIMULATION OF PROTEIN-PROPERTIES - POSSIBILITIES AND LIMITATIONS, Progress in Biophysics and Molecular Biology, 65, 1996, pp. 301-301
CALCULATING ELECTROSTATIC INTERACTIONS USING THE PARTICLE-PARTICLE PARTICLE-MESH METHOD WITH NONPERIODIC LONG-RANGE INTERACTIONS
Authors: LUTY BA VANGUNSTEREN WF
Citation: Ba. Luty et Wf. Vangunsteren, CALCULATING ELECTROSTATIC INTERACTIONS USING THE PARTICLE-PARTICLE PARTICLE-MESH METHOD WITH NONPERIODIC LONG-RANGE INTERACTIONS, Journal of physical chemistry, 100(7), 1996, pp. 2581-2587
MOTION AND CONFORMATION OF SIDE-CHAINS IN PEPTIDES - A COMPARISON OF 2D UMBRELLA-SAMPLING MOLECULAR-DYNAMICS AND NMR RESULTS
Authors: BEUTLER TC BREMI T ERNST RR VANGUNSTEREN WF
Citation: Tc. Beutler et al., MOTION AND CONFORMATION OF SIDE-CHAINS IN PEPTIDES - A COMPARISON OF 2D UMBRELLA-SAMPLING MOLECULAR-DYNAMICS AND NMR RESULTS, Journal of physical chemistry, 100(7), 1996, pp. 2637-2645
ESTIMATING THE RELATIVE FREE-ENERGY OF DIFFERENT MOLECULAR-STATES WITH RESPECT TO A SINGLE REFERENCE STATE
Authors: LIU HY MARK AE VANGUNSTEREN WF
Citation: Hy. Liu et al., ESTIMATING THE RELATIVE FREE-ENERGY OF DIFFERENT MOLECULAR-STATES WITH RESPECT TO A SINGLE REFERENCE STATE, Journal of physical chemistry, 100(22), 1996, pp. 9485-9494
COMPUTATION OF GIBBS FREE-ENERGIES OF HYDRATION FOR SIMPLE AROMATIC-MOLECULES - A COMPARATIVE-STUDY USING MONTE-CARLO AND MOLECULAR-DYNAMICS COMPUTER-SIMULATION TECHNIQUES
Authors: DENTI TZM BEUTLER TC VANGUNSTEREN WF DIEDERICH F
Citation: Tzm. Denti et al., COMPUTATION OF GIBBS FREE-ENERGIES OF HYDRATION FOR SIMPLE AROMATIC-MOLECULES - A COMPARATIVE-STUDY USING MONTE-CARLO AND MOLECULAR-DYNAMICS COMPUTER-SIMULATION TECHNIQUES, Journal of physical chemistry, 100(10), 1996, pp. 4256-4260
A COMBINED QUANTUM CLASSICAL MOLECULAR-DYNAMICS STUDY OF THE CATALYTIC MECHANISM OF HIV PROTEASE/
Authors: LIU HY MULLERPLATHE F VANGUNSTEREN WF
Citation: Hy. Liu et al., A COMBINED QUANTUM CLASSICAL MOLECULAR-DYNAMICS STUDY OF THE CATALYTIC MECHANISM OF HIV PROTEASE/, Journal of Molecular Biology, 261(3), 1996, pp. 454-469
AN EFFICIENT MEAN SOLVATION FORCE MODEL FOR USE IN MOLECULAR-DYNAMICSSIMULATIONS OF PROTEINS IN AQUEOUS-SOLUTION
Authors: FRATERNALI F VANGUNSTEREN WF
Citation: F. Fraternali et Wf. Vangunsteren, AN EFFICIENT MEAN SOLVATION FORCE MODEL FOR USE IN MOLECULAR-DYNAMICSSIMULATIONS OF PROTEINS IN AQUEOUS-SOLUTION, Journal of Molecular Biology, 256(5), 1996, pp. 939-948
ON THE RELATIVE MERITS OF FLEXIBLE VERSUS RIGID MODELS FOR USE IN COMPUTER-SIMULATIONS OF MOLECULAR LIQUIDS
Authors: TIRONI IG BRUNNE RM VANGUNSTEREN WF
Citation: Ig. Tironi et al., ON THE RELATIVE MERITS OF FLEXIBLE VERSUS RIGID MODELS FOR USE IN COMPUTER-SIMULATIONS OF MOLECULAR LIQUIDS, Chemical physics letters, 250(1), 1996, pp. 19-24
OPTIMIZATION METHODS FOR CONFORMATIONAL SAMPLING USING A BOLTZMANN-WEIGHTED MEAN-FIELD APPROACH
Authors: HUBER T TORDA AE VANGUNSTEREN WF
Citation: T. Huber et al., OPTIMIZATION METHODS FOR CONFORMATIONAL SAMPLING USING A BOLTZMANN-WEIGHTED MEAN-FIELD APPROACH, Biopolymers, 39(1), 1996, pp. 103-114
FREE-ENERGIES OF TRANSFER OF TRP ANALOGS FROM CHLOROFORM TO WATER - COMPARISON OF THEORY AND EXPERIMENT AND THE IMPORTANCE OF ADEQUATE TREATMENT OF ELECTROSTATIC AND INTERNAL INTERACTIONS
Authors: DAURA X HUNENBERGER PH MARK AE QUEROL E AVILES FX VANGUNSTEREN WF
Citation: X. Daura et al., FREE-ENERGIES OF TRANSFER OF TRP ANALOGS FROM CHLOROFORM TO WATER - COMPARISON OF THEORY AND EXPERIMENT AND THE IMPORTANCE OF ADEQUATE TREATMENT OF ELECTROSTATIC AND INTERNAL INTERACTIONS, Journal of the American Chemical Society, 118(26), 1996, pp. 6285-6294
COMPUTER-SIMULATIONS OF THE SOLVENT DEPENDENCE OF APOLAR ASSOCIATION STRENGTH - GIBBS FREE-ENERGY CALCULATIONS ON A CYCLOPHANE-PYRENE COMPLEX IN WATER AND CHLOROFORM
Authors: DENTI TZM VANGUNSTEREN WF DIEDERICH F
Citation: Tzm. Denti et al., COMPUTER-SIMULATIONS OF THE SOLVENT DEPENDENCE OF APOLAR ASSOCIATION STRENGTH - GIBBS FREE-ENERGY CALCULATIONS ON A CYCLOPHANE-PYRENE COMPLEX IN WATER AND CHLOROFORM, Journal of the American Chemical Society, 118(25), 1996, pp. 6044-6051
INVESTIGATION OF PROTEIN UNFOLDING AND STABILITY BY COMPUTER-SIMULATION
Authors: VANGUNSTEREN WF HUNENBERGER PH KOVACS H MARK AE SCHIFFER CA
Citation: Wf. Vangunsteren et al., INVESTIGATION OF PROTEIN UNFOLDING AND STABILITY BY COMPUTER-SIMULATION, Philosophical transactions-Royal Society of London. Biological sciences, 348(1323), 1995, pp. 49-59
PARAMETRIZATION OF TIME-AVERAGED DISTANCE RESTRAINTS IN MD SIMULATIONS
Authors: NANZER AP VANGUNSTEREN WF TORDA AE
Citation: Ap. Nanzer et al., PARAMETRIZATION OF TIME-AVERAGED DISTANCE RESTRAINTS IN MD SIMULATIONS, Journal of biomolecular NMR, 6(3), 1995, pp. 313-320
STRUCTURE REFINEMENT WITH MOLECULAR-DYNAMICS AND A BOLTMANN-WEIGHTED ENSEMBLE
Authors: FENNEN J TORDA AE VANGUNSTEREN WF
Citation: J. Fennen et al., STRUCTURE REFINEMENT WITH MOLECULAR-DYNAMICS AND A BOLTMANN-WEIGHTED ENSEMBLE, Journal of biomolecular NMR, 6(2), 1995, pp. 163-170
TIME-AVERAGING CRYSTALLOGRAPHIC REFINEMENT - POSSIBILITIES AND LIMITATIONS USING ALPHA-CYCLODEXTRIN AS A TEST SYSTEM
Authors: SCHIFFER CA GROS P VANGUNSTEREN WF
Citation: Ca. Schiffer et al., TIME-AVERAGING CRYSTALLOGRAPHIC REFINEMENT - POSSIBILITIES AND LIMITATIONS USING ALPHA-CYCLODEXTRIN AS A TEST SYSTEM, Acta crystallographica. Section D, Biological crystallography, 51, 1995, pp. 85-92
A COMPARISON OF DIFFERENT NUMERICAL PROPAGATION SCHEMES FOR SOLVING THE TIME-DEPENDENT SCHRODINGER-EQUATION IN THE POSITION REPRESENTATION IN ONE-DIMENSION FOR MIXED QUANTUM-DYNAMICS AND MOLECULAR-DYNAMICS SIMULATIONS
Authors: BILLETER SR VANGUNSTEREN WF
Citation: Sr. Billeter et Wf. Vangunsteren, A COMPARISON OF DIFFERENT NUMERICAL PROPAGATION SCHEMES FOR SOLVING THE TIME-DEPENDENT SCHRODINGER-EQUATION IN THE POSITION REPRESENTATION IN ONE-DIMENSION FOR MIXED QUANTUM-DYNAMICS AND MOLECULAR-DYNAMICS SIMULATIONS, Molecular simulation, 15(5), 1995, pp. 301-322
STRUCTURE AND INTERNAL DYNAMICS OF THE BOVINE PANCREATIC TRYPSIN-INHIBITOR IN AQUEOUS-SOLUTION FROM LONG-TIME MOLECULAR-DYNAMICS SIMULATIONS
Authors: BRUNNE RM BERNDT KD GUNTERT P WUTHRICH K VANGUNSTEREN WF
Citation: Rm. Brunne et al., STRUCTURE AND INTERNAL DYNAMICS OF THE BOVINE PANCREATIC TRYPSIN-INHIBITOR IN AQUEOUS-SOLUTION FROM LONG-TIME MOLECULAR-DYNAMICS SIMULATIONS, Proteins, 23(1), 1995, pp. 49-62
COMPUTATIONAL APPROACHES TO STUDY PROTEIN UNFOLDING - HEN EGG-WHITE LYSOZYME AS A CASE-STUDY
Authors: HUNENBERGER PH MARK AE VANGUNSTEREN WF
Citation: Ph. Hunenberger et al., COMPUTATIONAL APPROACHES TO STUDY PROTEIN UNFOLDING - HEN EGG-WHITE LYSOZYME AS A CASE-STUDY, Proteins, 21(3), 1995, pp. 196-213
FORCE AND VIRIAL OF TORSIONAL-ANGLE-DEPENDENT POTENTIALS
Authors: BEKKER H BERENDSEN HJC VANGUNSTEREN WF
Citation: H. Bekker et al., FORCE AND VIRIAL OF TORSIONAL-ANGLE-DEPENDENT POTENTIALS, Journal of computational chemistry, 16(5), 1995, pp. 527-533
FLUCTUATION AND CROSS-CORRELATION ANALYSIS OF PROTEIN MOTIONS OBSERVED IN NANOSECOND MOLECULAR-DYNAMICS SIMULATIONS
Authors: HUNENBERGER PH MARK AE VANGUNSTEREN WF
Citation: Ph. Hunenberger et al., FLUCTUATION AND CROSS-CORRELATION ANALYSIS OF PROTEIN MOTIONS OBSERVED IN NANOSECOND MOLECULAR-DYNAMICS SIMULATIONS, Journal of Molecular Biology, 252(4), 1995, pp. 492-503
THE EFFECT OF ENVIRONMENT ON THE STABILITY OF AN INTEGRAL MEMBRANE HELIX - MOLECULAR-DYNAMICS SIMULATIONS OF SURFACTANT PROTEIN-C IN CHLOROFORM, METHANOL AND WATER
Authors: KOVACS H MARK AE JOHANSSON J VANGUNSTEREN WF
Citation: H. Kovacs et al., THE EFFECT OF ENVIRONMENT ON THE STABILITY OF AN INTEGRAL MEMBRANE HELIX - MOLECULAR-DYNAMICS SIMULATIONS OF SURFACTANT PROTEIN-C IN CHLOROFORM, METHANOL AND WATER, Journal of Molecular Biology, 247(4), 1995, pp. 808-822
INTERNAL MOBILITY OF THE BASIC PANCREATIC TRYPSIN-INHIBITOR IN SOLUTION - A COMPARISON OF NMR SPIN RELAXATION MEASUREMENTS AND MOLECULAR-DYNAMICS SIMULATIONS
Authors: SMITH PE VANSCHAIK RC SZYPERSKI T WUTHRICH K VANGUNSTEREN WF
Citation: Pe. Smith et al., INTERNAL MOBILITY OF THE BASIC PANCREATIC TRYPSIN-INHIBITOR IN SOLUTION - A COMPARISON OF NMR SPIN RELAXATION MEASUREMENTS AND MOLECULAR-DYNAMICS SIMULATIONS, Journal of Molecular Biology, 246(2), 1995, pp. 356-365
LATTICE-SUM METHODS FOR CALCULATING ELECTROSTATIC INTERACTIONS IN MOLECULAR SIMULATIONS
Authors: LUTY BA TIRONI IG VANGUNSTEREN WF
Citation: Ba. Luty et al., LATTICE-SUM METHODS FOR CALCULATING ELECTROSTATIC INTERACTIONS IN MOLECULAR SIMULATIONS, The Journal of chemical physics, 103(8), 1995, pp. 3014-3021
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