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Results: 1-25/103
SWARM-MD - SEARCHING CONFORMATIONAL SPACE BY COOPERATIVE MOLECULAR-DYNAMICS
Authors: HUBER T VANGUNSTEREN WF
Citation: T. Huber et Wf. Vangunsteren, SWARM-MD - SEARCHING CONFORMATIONAL SPACE BY COOPERATIVE MOLECULAR-DYNAMICS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(29), 1998, pp. 5937-5943
PROTONIZABLE WATER MODEL FOR QUANTUM DYNAMICAL SIMULATIONS
Authors: BILLETER SR VANGUNSTEREN WF
Citation: Sr. Billeter et Wf. Vangunsteren, PROTONIZABLE WATER MODEL FOR QUANTUM DYNAMICAL SIMULATIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(24), 1998, pp. 4669-4678
PARAMETRIZATION OF ALIPHATIC CHN UNITED ATOMS OF GROMOS96 FORCE-FIELD
Authors: DAURA X MARK AE VANGUNSTEREN WF
Citation: X. Daura et al., PARAMETRIZATION OF ALIPHATIC CHN UNITED ATOMS OF GROMOS96 FORCE-FIELD, Journal of computational chemistry, 19(5), 1998, pp. 535-547
THE ELUCIDATION OF ENZYMATIC-REACTION MECHANISMS BY COMPUTER-SIMULATION - HUMAN-IMMUNODEFICIENCY-VIRUS PROTEASE CATALYSIS
Authors: VANGUNSTEREN WF LIU H MULLERPLATHE F
Citation: Wf. Vangunsteren et al., THE ELUCIDATION OF ENZYMATIC-REACTION MECHANISMS BY COMPUTER-SIMULATION - HUMAN-IMMUNODEFICIENCY-VIRUS PROTEASE CATALYSIS, Journal of molecular structure. Theochem, 432(1), 1998, pp. 9-14
WATER-MOLECULES IN DNA RECOGNITION II - A MOLECULAR-DYNAMICS VIEW OF THE STRUCTURE AND HYDRATION OF THE TRP OPERATOR
Authors: BONVIN AMJJ SUNNERHAGEN M OTTING G VANGUNSTEREN WF
Citation: Amjj. Bonvin et al., WATER-MOLECULES IN DNA RECOGNITION II - A MOLECULAR-DYNAMICS VIEW OF THE STRUCTURE AND HYDRATION OF THE TRP OPERATOR, Journal of Molecular Biology, 282(4), 1998, pp. 859-873
REVERSIBLE PEPTIDE FOLDING IN SOLUTION BY MOLECULAR-DYNAMICS SIMULATION
Authors: DAURA X JAUN B SEEBACH D VANGUNSTEREN WF MARK AE
Citation: X. Daura et al., REVERSIBLE PEPTIDE FOLDING IN SOLUTION BY MOLECULAR-DYNAMICS SIMULATION, Journal of Molecular Biology, 280(5), 1998, pp. 925-932
MOLECULAR-DYNAMICS SIMULATIONS OF PEPTIDE-FRAGMENTS FROM HEN LYSOZYME- INSIGHT INTO NONNATIVE PROTEIN CONFORMATIONS
Authors: SMITH LJ MARK AE DOBSON CM VANGUNSTEREN WF
Citation: Lj. Smith et al., MOLECULAR-DYNAMICS SIMULATIONS OF PEPTIDE-FRAGMENTS FROM HEN LYSOZYME- INSIGHT INTO NONNATIVE PROTEIN CONFORMATIONS, Journal of Molecular Biology, 280(4), 1998, pp. 703-719
MOLECULAR-DYNAMICS SIMULATION WITH AN AB-INITIO POTENTIAL-ENERGY FUNCTION AND FINITE-ELEMENT INTERPOLATION - THE PHOTOISOMERIZATION OF CIS-STILBENE IN SOLUTION
Authors: BERWEGER CD VANGUNSTEREN WF MULLERPLATHE F
Citation: Cd. Berweger et al., MOLECULAR-DYNAMICS SIMULATION WITH AN AB-INITIO POTENTIAL-ENERGY FUNCTION AND FINITE-ELEMENT INTERPOLATION - THE PHOTOISOMERIZATION OF CIS-STILBENE IN SOLUTION, The Journal of chemical physics, 108(21), 1998, pp. 8773-8781
VALIDATION OF MOLECULAR-DYNAMICS SIMULATION
Authors: VANGUNSTEREN WF MARK AE
Citation: Wf. Vangunsteren et Ae. Mark, VALIDATION OF MOLECULAR-DYNAMICS SIMULATION, The Journal of chemical physics, 108(15), 1998, pp. 6109-6116
ALTERNATIVE SCHEMES FOR THE INCLUSION OF A REACTION-FIELD CORRECTION INTO MOLECULAR-DYNAMICS SIMULATIONS - INFLUENCE ON THE SIMULATED ENERGETIC, STRUCTURAL, AND DIELECTRIC-PROPERTIES OF LIQUID WATER
Authors: HUNENBERGER PH VANGUNSTEREN WF
Citation: Ph. Hunenberger et Wf. Vangunsteren, ALTERNATIVE SCHEMES FOR THE INCLUSION OF A REACTION-FIELD CORRECTION INTO MOLECULAR-DYNAMICS SIMULATIONS - INFLUENCE ON THE SIMULATED ENERGETIC, STRUCTURAL, AND DIELECTRIC-PROPERTIES OF LIQUID WATER, The Journal of chemical physics, 108(15), 1998, pp. 6117-6134
STRUCTURE OPTIMIZATION COMBINING SOFT-CORE INTERACTION FUNCTIONS, THEDIFFUSION EQUATION METHOD, AND MOLECULAR-DYNAMICS
Authors: HUBER T TORDA AE VANGUNSTEREN WF
Citation: T. Huber et al., STRUCTURE OPTIMIZATION COMBINING SOFT-CORE INTERACTION FUNCTIONS, THEDIFFUSION EQUATION METHOD, AND MOLECULAR-DYNAMICS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(33), 1997, pp. 5926-5930
STUDYING THE STABILITY OF A HELICAL BETA-HEPTAPEPTIDE BY MOLECULAR-DYNAMICS SIMULATIONS
Authors: DAURA X VANGUNSTEREN WF RIGO D JAUN B SEEBACH D
Citation: X. Daura et al., STUDYING THE STABILITY OF A HELICAL BETA-HEPTAPEPTIDE BY MOLECULAR-DYNAMICS SIMULATIONS, Chemistry, 3(9), 1997, pp. 1410-1417
GENERATION OF PSEUDONATIVE PROTEIN STRUCTURES FOR THREADING
Authors: HAMPRECHT FA SCOTT W VANGUNSTEREN WF
Citation: Fa. Hamprecht et al., GENERATION OF PSEUDONATIVE PROTEIN STRUCTURES FOR THREADING, Proteins, 28(4), 1997, pp. 522-529
PROTEIN-STRUCTURE PREDICTION FORCE-FIELDS - PARAMETRIZATION WITH QUASI-NEWTONIAN DYNAMICS
Authors: ULRICH P SCOTT W VANGUNSTEREN WF TORDA AE
Citation: P. Ulrich et al., PROTEIN-STRUCTURE PREDICTION FORCE-FIELDS - PARAMETRIZATION WITH QUASI-NEWTONIAN DYNAMICS, Proteins, 27(3), 1997, pp. 367-384
SOLVENT STRUCTURE AT A HYDROPHOBIC PROTEIN SURFACE
Authors: KOVACS H MARK AE VANGUNSTEREN WF
Citation: H. Kovacs et al., SOLVENT STRUCTURE AT A HYDROPHOBIC PROTEIN SURFACE, Proteins, 27(3), 1997, pp. 395-404
FINITE-ELEMENT INTERPOLATION FOR COMBINED CLASSICAL-QUANTUM MECHANICAL MOLECULAR-DYNAMICS SIMULATIONS
Authors: BERWEGER CD VANGUNSTEREN WF MULLERPLATHE F
Citation: Cd. Berweger et al., FINITE-ELEMENT INTERPOLATION FOR COMBINED CLASSICAL-QUANTUM MECHANICAL MOLECULAR-DYNAMICS SIMULATIONS, Journal of computational chemistry, 18(12), 1997, pp. 1484-1495
SOLVATION OF POLY(VINYL ALCOHOL) IN WATER, ETHANOL AND AN EQUIMOLAR WATER-ETHANOL MIXTURE - STRUCTURE AND DYNAMICS STUDIED BY MOLECULAR-DYNAMICS SIMULATION
Authors: MULLERPLATHE F VANGUNSTEREN WF
Citation: F. Mullerplathe et Wf. Vangunsteren, SOLVATION OF POLY(VINYL ALCOHOL) IN WATER, ETHANOL AND AN EQUIMOLAR WATER-ETHANOL MIXTURE - STRUCTURE AND DYNAMICS STUDIED BY MOLECULAR-DYNAMICS SIMULATION, Polymer, 38(9), 1997, pp. 2259-2268
DYNAMICAL STUDIES OF PEPTIDE MOTIFS IN THE PLASMODIUM-FALCIPARUM CIRCUMSPOROZOITE SURFACE PROTEIN BY RESTRAINED AND UNRESTRAINED MD SIMULATIONS
Authors: NANZER AP TORDA AE BISANG C WEBER C ROBINSON JA VANGUNSTEREN WF
Citation: Ap. Nanzer et al., DYNAMICAL STUDIES OF PEPTIDE MOTIFS IN THE PLASMODIUM-FALCIPARUM CIRCUMSPOROZOITE SURFACE PROTEIN BY RESTRAINED AND UNRESTRAINED MD SIMULATIONS, Journal of Molecular Biology, 267(4), 1997, pp. 1012-1025
SPACE-TIME CORRELATED REACTION FIELD - A STOCHASTIC DYNAMICAL-APPROACH TO THE DIELECTRIC CONTINUUM
Authors: TIRONI IG LUTY BA VANGUNSTEREN WF
Citation: Ig. Tironi et al., SPACE-TIME CORRELATED REACTION FIELD - A STOCHASTIC DYNAMICAL-APPROACH TO THE DIELECTRIC CONTINUUM, The Journal of chemical physics, 106(14), 1997, pp. 6068-6075
LIQUID-LIQUID ION EXTRACTION - INFLUENCE OF THE WATER-CONTENT OF THE ORGANIC-PHASE ON THE ION EXTRACTION SELECTIVITY - AN MD AND FEP STUDY OF CALIX[4]CROWN-6 ALKALI CATION COMPLEXES IN BINARY CHLOROFORM-WATER MIXTURES
Authors: LAUTERBACH M WIPFF G MARK A VANGUNSTEREN WF
Citation: M. Lauterbach et al., LIQUID-LIQUID ION EXTRACTION - INFLUENCE OF THE WATER-CONTENT OF THE ORGANIC-PHASE ON THE ION EXTRACTION SELECTIVITY - AN MD AND FEP STUDY OF CALIX[4]CROWN-6 ALKALI CATION COMPLEXES IN BINARY CHLOROFORM-WATER MIXTURES, Gazzetta chimica italiana, 127(11), 1997, pp. 699-708
A MODULAR MOLECULAR-DYNAMICS QUANTUM DYNAMICS PROGRAM FOR NONADIABATIC PROTON TRANSFERS IN SOLUTION
Authors: BILLETER SR VANGUNSTEREN WF
Citation: Sr. Billeter et Wf. Vangunsteren, A MODULAR MOLECULAR-DYNAMICS QUANTUM DYNAMICS PROGRAM FOR NONADIABATIC PROTON TRANSFERS IN SOLUTION, Computer physics communications, 107(1-3), 1997, pp. 61-91
EXPERIMENTAL AND THEORETICAL APPROACH TO HYDROGEN-BONDED DIASTEREOMERIC INTERACTIONS IN A MODEL COMPLEX
Authors: HUNENBERGER PH GRANWEHR JK AEBISCHER JN GHONEIM N HASELBACH E VANGUNSTEREN WF
Citation: Ph. Hunenberger et al., EXPERIMENTAL AND THEORETICAL APPROACH TO HYDROGEN-BONDED DIASTEREOMERIC INTERACTIONS IN A MODEL COMPLEX, Journal of the American Chemical Society, 119(32), 1997, pp. 7533-7544
MOLECULAR-DYNAMICS WITH A QUANTUM-CHEMICAL POTENTIAL - SOLVENT EFFECTS ON AN S(N)2 REACTION AT NITROGEN
Authors: LIU HY MULLERPLATHE F VANGUNSTEREN WF
Citation: Hy. Liu et al., MOLECULAR-DYNAMICS WITH A QUANTUM-CHEMICAL POTENTIAL - SOLVENT EFFECTS ON AN S(N)2 REACTION AT NITROGEN, Chemistry, 2(2), 1996, pp. 191-195
INVESTIGATIONS OF PEPTIDE HYDRATION USING NMR AND MOLECULAR-DYNAMICS SIMULATIONS - A STUDY OF EFFECTS OF WATER ON THE CONFORMATION AND DYNAMICS OF ANTAMANIDE
Authors: PENG JW SCHIFFER CA XU P VANGUNSTEREN WF ERNST RR
Citation: Jw. Peng et al., INVESTIGATIONS OF PEPTIDE HYDRATION USING NMR AND MOLECULAR-DYNAMICS SIMULATIONS - A STUDY OF EFFECTS OF WATER ON THE CONFORMATION AND DYNAMICS OF ANTAMANIDE, Journal of biomolecular NMR, 8(4), 1996, pp. 453-476
MOLECULAR-DYNAMICS SIMULATION USING WEAK-COUPLING NOE DISTANCE RESTRAINING
Authors: NANZER AP HUBER T TORDA AE VANGUNSTEREN WF
Citation: Ap. Nanzer et al., MOLECULAR-DYNAMICS SIMULATION USING WEAK-COUPLING NOE DISTANCE RESTRAINING, Journal of biomolecular NMR, 8(3), 1996, pp. 285-291
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