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Results: 51-75/103
Authors:
MULLERPLATHE F
VANGUNSTEREN WF
Citation: F. Mullerplathe et Wf. Vangunsteren, COMPUTER-SIMULATION OF A POLYMER ELECTROLYTE - LITHIUM IODIDE IN AMORPHOUS POLY(ETHYLENE OXIDE), The Journal of chemical physics, 103(11), 1995, pp. 4745-4756
Authors:
BEUTLER TC
BEGUELIN DR
VANGUNSTEREN WF
Citation: Tc. Beutler et al., FREE-ENERGY OF CAVITY FORMATION IN SOLVENT - COMPUTATIONAL, METHODOLOGICAL, AND PHYSICAL ASPECTS, The Journal of chemical physics, 102(9), 1995, pp. 3787-3793
Authors:
LIU HY
MULLERPLATHE F
VANGUNSTEREN WF
Citation: Hy. Liu et al., A MOLECULAR-DYNAMICS SIMULATION STUDY WITH A COMBINED QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL POTENTIAL-ENERGY FUNCTION - SOLVATION EFFECTS ON THE CONFORMATIONAL EQUILIBRIUM OF DIMETHOXYETHANE, The Journal of chemical physics, 102(4), 1995, pp. 1722-1730
Authors:
NJO SL
VANGUNSTEREN WF
MULLERPLATHE F
Citation: Sl. Njo et al., DETERMINATION OF FORCE-FIELD PARAMETERS FOR MOLECULAR SIMULATION BY MOLECULAR SIMULATION - AN APPLICATION OF THE WEAK-COUPLING METHOD, The Journal of chemical physics, 102(15), 1995, pp. 6199-6207
Authors:
TIRONI IG
SPERB R
SMITH PE
VANGUNSTEREN WF
Citation: Ig. Tironi et al., A GENERALIZED REACTION FIELD METHOD FOR MOLECULAR-DYNAMICS SIMULATIONS, The Journal of chemical physics, 102(13), 1995, pp. 5451-5459
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
Authors:
BEUTLER TC
VANGUNSTEREN WF
Citation: Tc. Beutler et Wf. Vangunsteren, UMBRELLA SAMPLING ALONG LINEAR-COMBINATIONS OF GENERALIZED COORDINATES - THEORY AND APPLICATION TO A GLYCINE DIPEPTIDE, Chemical physics letters, 237(3-4), 1995, pp. 308-316
Authors:
BERWEGER CD
VANGUNSTEREN WF
MULLERPLATHE F
Citation: Cd. Berweger et al., FORCE-FIELD PARAMETRIZATION BY WEAK-COUPLING - REENGINEERING SPC WATER, Chemical physics letters, 232(5-6), 1995, pp. 429-436
Authors:
SCHIFFER CA
DOTSCH V
WUTHRICH K
VANGUNSTEREN WF
Citation: Ca. Schiffer et al., EXPLORING THE ROLE OF THE SOLVENT IN THE DENATURATION OF A PROTEIN - A MOLECULAR-DYNAMICS STUDY OF THE DNA-BINDING DOMAIN OF THE 434-REPRESSOR, Biochemistry, 34(46), 1995, pp. 15057-15067
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
Authors:
BISANG C
WEBER C
INGLIS J
SCHIFFER CA
VANGUNSTEREN WF
JELESAROV I
BOSSHARD HR
ROBINSON JA
Citation: C. Bisang et al., STABILIZATION OF TYPE-I BETA-TURN CONFORMATIONS IN PEPTIDES CONTAINING THE NPNA-REPEAT MOTIF OF THE PLASMODIUM-FALCIPARUM CIRCUMSPOROZOITE PROTEIN BY SUBSTITUTING PROLINE FOR (S)-ALPHA-METHYLPROLINE, Journal of the American Chemical Society, 117(30), 1995, pp. 7904-7915
Authors:
LIU HY
MULLERPLATHE F
VANGUNSTEREN WF
Citation: Hy. Liu et al., A FORCE-FIELD FOR LIQUID DIMETHYL-SULFOXIDE AND PHYSICAL-PROPERTIES OF LIQUID DIMETHYL-SULFOXIDE CALCULATED USING MOLECULAR-DYNAMICS SIMULATION, Journal of the American Chemical Society, 117(15), 1995, pp. 4363-4366
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
Authors:
VANGUNSTEREN WF
LUQUE FJ
TIMMS D
TORDA AE
Citation: Wf. Vangunsteren et al., MOLECULAR MECHANICS IN BIOLOGY - FROM STRUCTURE TO FUNCTION, TAKING ACCOUNT OF SOLVATION, Annual review of biophysics and biomolecular structure, 23, 1994, pp. 847-863
Authors:
HUBER T
TORDA AE
VANGUNSTEREN WF
Citation: T. Huber et al., LOCAL ELEVATION - A METHOD FOR IMPROVING THE SEARCHING PROPERTIES OF MOLECULAR-DYNAMICS SIMULATION, Journal of computer-aided molecular design, 8(6), 1994, pp. 695-708
Authors:
LUTY BA
DAVIS ME
TIRONI IG
VANGUNSTEREN WF
Citation: Ba. Luty et al., A COMPARISON OF PARTICLE-PARTICLE, PARTICLE-MESH AND EWALD METHODS FOR CALCULATING ELECTROSTATIC INTERACTIONS IN PERIODIC MOLECULAR-SYSTEMS, Molecular simulation, 14(1), 1994, pp. 11-20
Authors:
BEUTLER TC
VANGUNSTEREN WF
Citation: Tc. Beutler et Wf. Vangunsteren, MOLECULAR-DYNAMICS SIMULATIONS WITH FIRST-ORDER COUPLING TO A BATH OFCONSTANT CHEMICAL-POTENTIAL, Molecular simulation, 14(1), 1994, pp. 21-34
Authors:
TORDA AE
VANGUNSTEREN WF
Citation: Ae. Torda et Wf. Vangunsteren, ALGORITHMS FOR CLUSTERING MOLECULAR-DYNAMICS CONFIGURATIONS, Journal of computational chemistry, 15(12), 1994, pp. 1331-1340
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
Authors:
TIRONI IG
VANGUNSTEREN WF
Citation: Ig. Tironi et Wf. Vangunsteren, A MOLECULAR-DYNAMICS SIMULATION STUDY OF CHLOROFORM, Molecular physics, 83(2), 1994, pp. 381-403
Authors:
SCOTT W
MULLERPLATHE F
VANGUNSTEREN WF
Citation: W. Scott et al., MOLECULAR-DYNAMICS STUDY OF THE MIXING AND DEMIXING OF A BINARY LENNARD-JONES FLUID, Molecular physics, 82(5), 1994, pp. 1049-1062
Authors:
MULLERPLATHE F
VANGUNSTEREN WF
Citation: F. Mullerplathe et Wf. Vangunsteren, CAN SIMPLE QUANTUM-CHEMICAL CONTINUUM MODELS EXPLAIN THE GAUCHE EFFECT IN POLY(ETHYLENE OXIDE), Macromolecules, 27(21), 1994, pp. 6040-6045
Authors:
SMITH PE
VANGUNSTEREN WF
Citation: Pe. Smith et Wf. Vangunsteren, WHEN ARE FREE-ENERGY COMPONENTS MEANINGFUL, Journal of physical chemistry, 98(51), 1994, pp. 13735-13740
Authors:
SCHIFFER CA
HUBER R
WUTHRICH K
VANGUNSTEREN WF
Citation: Ca. Schiffer et al., SIMULTANEOUS REFINEMENT OF THE STRUCTURE OF BPTI AGAINST NMR DATA MEASURED IN SOLUTION AND X-RAY-DIFFRACTION DATA MEASURED IN SINGLE-CRYSTALS, Journal of Molecular Biology, 241(4), 1994, pp. 588-599
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