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Results: 76-100/103
THE HIGH-RESOLUTION STRUCTURE OF THE HISTIDINE-CONTAINING PHOSPHOCARRIER PROTEIN HPR FROM ESCHERICHIA-COLI DETERMINED BY RESTRAINED MOLECULAR-DYNAMICS FROM NUCLEAR-MAGNETIC-RESONANCE NUCLEAR OVERHAUSER EFFECT DATA
Authors: VANNULAND NAJ HANGYI IW VANSCHAIK RC BERENDSEN HJC VANGUNSTEREN WF SCHEEK RM ROBILLARD GT
Citation: Naj. Vannuland et al., THE HIGH-RESOLUTION STRUCTURE OF THE HISTIDINE-CONTAINING PHOSPHOCARRIER PROTEIN HPR FROM ESCHERICHIA-COLI DETERMINED BY RESTRAINED MOLECULAR-DYNAMICS FROM NUCLEAR-MAGNETIC-RESONANCE NUCLEAR OVERHAUSER EFFECT DATA, Journal of Molecular Biology, 237(5), 1994, pp. 544-559
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
TRANSLATIONAL AND ROTATIONAL DIFFUSION OF PROTEINS
Authors: SMITH PE VANGUNSTEREN WF
Citation: Pe. Smith et Wf. Vangunsteren, TRANSLATIONAL AND ROTATIONAL DIFFUSION OF PROTEINS, Journal of Molecular Biology, 236(2), 1994, pp. 629-636
MOLECULAR-DYNAMICS FREE-ENERGY CALCULATION IN 4 DIMENSIONS
Authors: BEUTLER TC VANGUNSTEREN WF
Citation: Tc. Beutler et Wf. Vangunsteren, MOLECULAR-DYNAMICS FREE-ENERGY CALCULATION IN 4 DIMENSIONS, The Journal of chemical physics, 101(2), 1994, pp. 1417-1422
CAN THE DENSITY MAXIMUM OF WATER BE FOUND BY COMPUTER-SIMULATION
Authors: BILLETER SR KING PM VANGUNSTEREN WF
Citation: Sr. Billeter et al., CAN THE DENSITY MAXIMUM OF WATER BE FOUND BY COMPUTER-SIMULATION, The Journal of chemical physics, 100(9), 1994, pp. 6692-6699
CONSISTENT DIELECTRIC-PROPERTIES OF THE SIMPLE POINT-CHARGE AND EXTENDED SIMPLE POINT-CHARGE WATER MODELS AT 277 AND 300 K
Authors: SMITH PE VANGUNSTEREN WF
Citation: Pe. Smith et Wf. Vangunsteren, CONSISTENT DIELECTRIC-PROPERTIES OF THE SIMPLE POINT-CHARGE AND EXTENDED SIMPLE POINT-CHARGE WATER MODELS AT 277 AND 300 K, The Journal of chemical physics, 100(4), 1994, pp. 3169-3174
THE COMPUTATION OF A POTENTIAL OF MEAN FORCE - CHOICE OF THE BIASING POTENTIAL IN THE UMBRELLA SAMPLING TECHNIQUE
Authors: BEUTLER TC VANGUNSTEREN WF
Citation: Tc. Beutler et Wf. Vangunsteren, THE COMPUTATION OF A POTENTIAL OF MEAN FORCE - CHOICE OF THE BIASING POTENTIAL IN THE UMBRELLA SAMPLING TECHNIQUE, The Journal of chemical physics, 100(2), 1994, pp. 1492-1497
PREDICTIONS OF FREE-ENERGY DIFFERENCES FROM A SINGLE SIMULATION OF THE INITIAL-STATE
Authors: SMITH PE VANGUNSTEREN WF
Citation: Pe. Smith et Wf. Vangunsteren, PREDICTIONS OF FREE-ENERGY DIFFERENCES FROM A SINGLE SIMULATION OF THE INITIAL-STATE, The Journal of chemical physics, 100(1), 1994, pp. 577-585
PARALLACS - A BENCHMARK FOR PARALLEL MOLECULAR-DYNAMICS
Authors: MULLERPLATHE F SCOTT W VANGUNSTEREN WF
Citation: F. Mullerplathe et al., PARALLACS - A BENCHMARK FOR PARALLEL MOLECULAR-DYNAMICS, Computer physics communications, 84(1-3), 1994, pp. 102-114
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
CONFORMATIONAL TRANSITIONS OF A DIPEPTIDE IN WATER - EFFECTS OF IMPOSED PATHWAYS USING UMBRELLA SAMPLING TECHNIQUES
Authors: FRATERNALI F VANGUNSTEREN WF
Citation: F. Fraternali et Wf. Vangunsteren, CONFORMATIONAL TRANSITIONS OF A DIPEPTIDE IN WATER - EFFECTS OF IMPOSED PATHWAYS USING UMBRELLA SAMPLING TECHNIQUES, Biopolymers, 34(3), 1994, pp. 347-355
MOLECULAR-DYNAMICS SIMULATIONS OF OXIDIZED AND REDUCED CLOSTRIDIUM-BEIJERINCKII FLAVODOXIN
Authors: LEENDERS R VANGUNSTEREN WF BERENDSEN HJC VISSER AJWG
Citation: R. Leenders et al., MOLECULAR-DYNAMICS SIMULATIONS OF OXIDIZED AND REDUCED CLOSTRIDIUM-BEIJERINCKII FLAVODOXIN, Biophysical journal, 66(3), 1994, pp. 634-645
A REASSESSMENT OF THE STRUCTURE OF CHYMOTRYPSIN INHIBITOR-2 (CI-2) USING TIME-AVERAGED NMR RESTRAINTS
Authors: NANZER AP POULSEN FM VANGUNSTEREN WF TORDA AE
Citation: Ap. Nanzer et al., A REASSESSMENT OF THE STRUCTURE OF CHYMOTRYPSIN INHIBITOR-2 (CI-2) USING TIME-AVERAGED NMR RESTRAINTS, Biochemistry, 33(48), 1994, pp. 14503-14511
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
CRYSTALLOGRAPHIC REFINEMENT AND STRUCTURE-FACTOR TIME-AVERAGING BY MOLECULAR-DYNAMICS IN THE ABSENCE OF A PHYSICAL FORCE-FIELD
Authors: GROS P VANGUNSTEREN WF
Citation: P. Gros et Wf. Vangunsteren, CRYSTALLOGRAPHIC REFINEMENT AND STRUCTURE-FACTOR TIME-AVERAGING BY MOLECULAR-DYNAMICS IN THE ABSENCE OF A PHYSICAL FORCE-FIELD, Molecular simulation, 10(2-6), 1993, pp. 377-395
STRUCTURE PREDICTION OF SUBTILISIN BPN' MUTANTS USING MOLECULAR-DYNAMICS METHODS
Authors: HEINER AP BERENDSEN HJC VANGUNSTEREN WF
Citation: Ap. Heiner et al., STRUCTURE PREDICTION OF SUBTILISIN BPN' MUTANTS USING MOLECULAR-DYNAMICS METHODS, Protein engineering, 6(4), 1993, pp. 397-408
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
COOPERATIVE EFFECTS IN THE TRANSPORT OF SMALL MOLECULES THROUGH AN AMORPHOUS POLYMER MATRIX
Authors: MULLERPLATHE F LAAKSONEN L VANGUNSTEREN WF
Citation: F. Mullerplathe et al., COOPERATIVE EFFECTS IN THE TRANSPORT OF SMALL MOLECULES THROUGH AN AMORPHOUS POLYMER MATRIX, Journal of molecular graphics, 11(2), 1993, pp. 118
DYNAMICS OF SOLITONS IN POLYACETYLENE IN THE STEP-POTENTIAL MODEL
Authors: KUHN C VANGUNSTEREN WF
Citation: C. Kuhn et Wf. Vangunsteren, DYNAMICS OF SOLITONS IN POLYACETYLENE IN THE STEP-POTENTIAL MODEL, Solid state communications, 87(3), 1993, pp. 203-207
INFLUENCE OF SOLVENT ON INTRAMOLECULAR PROTON-TRANSFER IN HYDROGEN MALONATE - MOLECULAR-DYNAMICS SIMULATION STUDY OF TUNNELING BY DENSITY-MATRIX EVOLUTION AND NONEQUILIBRIUM SOLVATION
Authors: MAVRI J BERENDSEN HJC VANGUNSTEREN WF
Citation: J. Mavri et al., INFLUENCE OF SOLVENT ON INTRAMOLECULAR PROTON-TRANSFER IN HYDROGEN MALONATE - MOLECULAR-DYNAMICS SIMULATION STUDY OF TUNNELING BY DENSITY-MATRIX EVOLUTION AND NONEQUILIBRIUM SOLVATION, Journal of physical chemistry, 97(51), 1993, pp. 13469-13476
A STRUCTURE REFINEMENT METHOD BASED ON MOLECULAR-DYNAMICS IN 4 SPATIAL DIMENSIONS
Authors: VANSCHAIK RC BERENDSEN HJC TORDA AE VANGUNSTEREN WF
Citation: Rc. Vanschaik et al., A STRUCTURE REFINEMENT METHOD BASED ON MOLECULAR-DYNAMICS IN 4 SPATIAL DIMENSIONS, Journal of Molecular Biology, 234(3), 1993, pp. 751-762
HYDRATION OF PROTEINS - A COMPARISON OF EXPERIMENTAL RESIDENCE TIMES OF WATER-MOLECULES SOLVATING THE BOVINE PANCREATIC TRYPSIN-INHIBITOR WITH THEORETICAL-MODEL CALCULATIONS
Authors: BRUNNE RM LIEPINSH E OTTING G WUTHRICH K VANGUNSTEREN WF
Citation: Rm. Brunne et al., HYDRATION OF PROTEINS - A COMPARISON OF EXPERIMENTAL RESIDENCE TIMES OF WATER-MOLECULES SOLVATING THE BOVINE PANCREATIC TRYPSIN-INHIBITOR WITH THEORETICAL-MODEL CALCULATIONS, Journal of Molecular Biology, 231(4), 1993, pp. 1040-1048
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
GAS SORPTION AND TRANSPORT IN POLYISOBUTYLENE - EQUILIBRIUM AND NONEQUILIBRIUM MOLECULAR-DYNAMICS SIMULATIONS
Authors: MULLERPLATHE F ROGERS SC VANGUNSTEREN WF
Citation: F. Mullerplathe et al., GAS SORPTION AND TRANSPORT IN POLYISOBUTYLENE - EQUILIBRIUM AND NONEQUILIBRIUM MOLECULAR-DYNAMICS SIMULATIONS, The Journal of chemical physics, 98(12), 1993, pp. 9895-9904
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