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Results: 1-22 |
Results: 22
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
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
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
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
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
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
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
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
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
COMPUTER-SIMULATION OF PROTEIN MOTION
Authors: VANGUNSTEREN WF HUNENBERGER PH MARK AE SMITH PE TIRONI IG
Citation: Wf. Vangunsteren et al., COMPUTER-SIMULATION OF PROTEIN MOTION, Computer physics communications, 91(1-3), 1995, pp. 305-319
COMPARISON OF MD SIMULATIONS AND NMR EXPERIMENTS FOR HEN LYSOZYME - ANALYSIS OF LOCAL FLUCTUATIONS, COOPERATIVE MOTIONS, AND GLOBAL CHANGES
Authors: SMITH LJ MARK AE DOBSON CM VANGUNSTEREN WF
Citation: Lj. Smith et al., COMPARISON OF MD SIMULATIONS AND NMR EXPERIMENTS FOR HEN LYSOZYME - ANALYSIS OF LOCAL FLUCTUATIONS, COOPERATIVE MOTIONS, AND GLOBAL CHANGES, Biochemistry, 34(34), 1995, pp. 10918-10931
RAPID NONEMPIRICAL APPROACHES FOR ESTIMATING RELATIVE BINDING FREE-ENERGIES
Authors: MARK AE XU YW LIU HY VANGUNSTEREN WF
Citation: Ae. Mark et al., RAPID NONEMPIRICAL APPROACHES FOR ESTIMATING RELATIVE BINDING FREE-ENERGIES, Acta Biochimica Polonica, 42(4), 1995, pp. 525-535
FUNDAMENTALS OF DRUG DESIGN FROM A BIOPHYSICAL VIEWPOINT
Authors: VANGUNSTEREN WF KING PM MARK AE
Citation: Wf. Vangunsteren et al., FUNDAMENTALS OF DRUG DESIGN FROM A BIOPHYSICAL VIEWPOINT, Quarterly Reviews of Biophysics, 27(4), 1994, pp. 435-481
DECOMPOSITION OF THE FREE-ENERGY OF A SYSTEM IN TERMS OF SPECIFIC INTERACTIONS - IMPLICATIONS FOR THEORETICAL AND EXPERIMENTAL STUDIES
Authors: MARK AE VANGUNSTEREN WF
Citation: Ae. Mark et Wf. Vangunsteren, DECOMPOSITION OF THE FREE-ENERGY OF A SYSTEM IN TERMS OF SPECIFIC INTERACTIONS - IMPLICATIONS FOR THEORETICAL AND EXPERIMENTAL STUDIES, Journal of Molecular Biology, 240(2), 1994, pp. 167-176
INVESTIGATION OF SHAPE VARIATIONS IN THE ANTIBODY-BINDING SITE BY MOLECULAR-DYNAMICS COMPUTER-SIMULATION
Authors: DELACRUZ X MARK AE TORMO J FITA I VANGUNSTEREN WF
Citation: X. Delacruz et al., INVESTIGATION OF SHAPE VARIATIONS IN THE ANTIBODY-BINDING SITE BY MOLECULAR-DYNAMICS COMPUTER-SIMULATION, Journal of Molecular Biology, 236(4), 1994, pp. 1186-1195
AVOIDING SINGULARITIES AND NUMERICAL INSTABILITIES IN FREE-ENERGY CALCULATIONS BASED ON MOLECULAR SIMULATIONS
Authors: BEUTLER TC MARK AE VANSCHAIK RC GERBER PR VANGUNSTEREN WF
Citation: Tc. Beutler et al., AVOIDING SINGULARITIES AND NUMERICAL INSTABILITIES IN FREE-ENERGY CALCULATIONS BASED ON MOLECULAR SIMULATIONS, Chemical physics letters, 222(6), 1994, pp. 529-539
CONVERGENCE PROPERTIES OF FREE-ENERGY CALCULATIONS - ALPHA-CYCLODEXTRIN COMPLEXES AS A CASE-STUDY
Authors: MARK AE VANHELDEN SP SMITH PE JANSSEN LHM VANGUNSTEREN WF
Citation: Ae. Mark et al., CONVERGENCE PROPERTIES OF FREE-ENERGY CALCULATIONS - ALPHA-CYCLODEXTRIN COMPLEXES AS A CASE-STUDY, Journal of the American Chemical Society, 116(14), 1994, pp. 6293-6302
AN APPROXIMATE BUT EFFICIENT METHOD TO CALCULATE FREE-ENERGY TRENDS BY COMPUTER-SIMULATION - APPLICATION TO DIHYDROFOLATE-REDUCTASE INHIBITOR COMPLEXES
Authors: GERBER PR MARK AE VANGUNSTEREN WF
Citation: Pr. Gerber et al., AN APPROXIMATE BUT EFFICIENT METHOD TO CALCULATE FREE-ENERGY TRENDS BY COMPUTER-SIMULATION - APPLICATION TO DIHYDROFOLATE-REDUCTASE INHIBITOR COMPLEXES, Journal of computer-aided molecular design, 7(3), 1993, pp. 305-323
CAN THE STABILITY OF PROTEIN MUTANTS BE PREDICTED BY FREE-ENERGY CALCULATIONS
Authors: YUNYU S MARK AE WANG CX HUANG FH BERENDSEN HJC VANGUNSTEREN WF
Citation: S. Yunyu et al., CAN THE STABILITY OF PROTEIN MUTANTS BE PREDICTED BY FREE-ENERGY CALCULATIONS, Protein engineering, 6(3), 1993, pp. 289-295
SOLVENT-DEPENDENT CONFORMATION AND HYDROGEN-BONDING CAPACITY OF CYCLOSPORINE-A - EVIDENCE FROM PARTITION-COEFFICIENTS AND MOLECULAR-DYNAMICS SIMULATIONS
Authors: ELTAYAR N MARK AE VALLAT P BRUNNE RM TESTA B VANGUNSTEREN WF
Citation: N. Eltayar et al., SOLVENT-DEPENDENT CONFORMATION AND HYDROGEN-BONDING CAPACITY OF CYCLOSPORINE-A - EVIDENCE FROM PARTITION-COEFFICIENTS AND MOLECULAR-DYNAMICS SIMULATIONS, Journal of medicinal chemistry, 36(24), 1993, pp. 3757-3764
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