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Results: 1-25 | 26-50 | 51-75 | 76-89
Results: 51-75/89
GRADIENT SHAKE - AN IMPROVED METHOD FOR CONSTRAINED ENERGY MINIMIZATION IN MACROMOLECULAR SIMULATIONS
Authors: DUAN Y KUMAR S ROSENBERG JM KOLLMAN PA
Citation: Y. Duan et al., GRADIENT SHAKE - AN IMPROVED METHOD FOR CONSTRAINED ENERGY MINIMIZATION IN MACROMOLECULAR SIMULATIONS, Journal of computational chemistry, 16(11), 1995, pp. 1351-1356
APPLICATION OF THE MULTIMOLECULE AND MULTICONFORMATIONAL RESP METHODOLOGY TO BIOPOLYMERS - CHARGE DERIVATION FOR DNA, RNA, AND PROTEINS
Authors: CIEPLAK P CORNELL WD BAYLY C KOLLMAN PA
Citation: P. Cieplak et al., APPLICATION OF THE MULTIMOLECULE AND MULTICONFORMATIONAL RESP METHODOLOGY TO BIOPOLYMERS - CHARGE DERIVATION FOR DNA, RNA, AND PROTEINS, Journal of computational chemistry, 16(11), 1995, pp. 1357-1377
ON LOW-BARRIER HYDROGEN-BONDS AND ENZYME CATALYSIS
Authors: WARSHEL A PAPAZYAN A KOLLMAN PA
Citation: A. Warshel et al., ON LOW-BARRIER HYDROGEN-BONDS AND ENZYME CATALYSIS, Science, 269(5220), 1995, pp. 102-104
MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION STUDY OF SPHERAND COMPLEXATION WITH METAL-IONS EMPLOYING ADDITIVE AND NONADDITIVE FORCE-FIELDS
Authors: SUN YX CALDWELL JW KOLLMAN PA
Citation: Yx. Sun et al., MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION STUDY OF SPHERAND COMPLEXATION WITH METAL-IONS EMPLOYING ADDITIVE AND NONADDITIVE FORCE-FIELDS, Journal of physical chemistry, 99(25), 1995, pp. 10081-10085
STRUCTURE AND PROPERTIES OF NEAT LIQUIDS USING NONADDITIVE MOLECULAR-DYNAMICS - WATER, METHANOL, AND N-METHYLACETAMIDE
Authors: CALDWELL JW KOLLMAN PA
Citation: Jw. Caldwell et Pa. Kollman, STRUCTURE AND PROPERTIES OF NEAT LIQUIDS USING NONADDITIVE MOLECULAR-DYNAMICS - WATER, METHANOL, AND N-METHYLACETAMIDE, Journal of physical chemistry, 99(16), 1995, pp. 6208-6219
FREE-ENERGY OF ASSOCIATION OF THE K-CROWN-6 COMPLEX IN WATER - A NEW MOLECULAR-DYNAMICS STUDY(18)
Authors: DANG LX KOLLMAN PA
Citation: Lx. Dang et Pa. Kollman, FREE-ENERGY OF ASSOCIATION OF THE K-CROWN-6 COMPLEX IN WATER - A NEW MOLECULAR-DYNAMICS STUDY(18), Journal of physical chemistry, 99(1), 1995, pp. 55-58
AN AB-INITIO MOLECULAR-ORBITAL STUDY OF THE FIRST STEP OF THE CATALYTIC MECHANISM OF THYMIDYLATE SYNTHASE - THE MICHAEL ADDITION OF SULFUR AND OXYGEN NUCLEOPHILES
Authors: THOMAS BE KOLLMAN PA
Citation: Be. Thomas et Pa. Kollman, AN AB-INITIO MOLECULAR-ORBITAL STUDY OF THE FIRST STEP OF THE CATALYTIC MECHANISM OF THYMIDYLATE SYNTHASE - THE MICHAEL ADDITION OF SULFUR AND OXYGEN NUCLEOPHILES, Journal of organic chemistry, 60(26), 1995, pp. 8375-8381
DO ENZYMES STABILIZE TRANSITION-STATES BY ELECTROSTATIC INTERACTIONS OR PK(A) BALANCE - THE CASE OF TRIOSE PHOSPHATE ISOMERASE (TIM)
Authors: ALAGONA G GHIO C KOLLMAN PA
Citation: G. Alagona et al., DO ENZYMES STABILIZE TRANSITION-STATES BY ELECTROSTATIC INTERACTIONS OR PK(A) BALANCE - THE CASE OF TRIOSE PHOSPHATE ISOMERASE (TIM), Journal of the American Chemical Society, 117(39), 1995, pp. 9855-9862
INSIGHT INTO THE SPECIFICITY OF THYMIDYLATE SYNTHASE FROM MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION CALCULATIONS
Authors: RASTELLI G THOMAS B KOLLMAN PA SANTI DV
Citation: G. Rastelli et al., INSIGHT INTO THE SPECIFICITY OF THYMIDYLATE SYNTHASE FROM MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION CALCULATIONS, Journal of the American Chemical Society, 117(27), 1995, pp. 7213-7227
SOLVATION FREE-ENERGIES OF AMIDES AND AMINES - DISAGREEMENT BETWEEN FREE-ENERGY CALCULATIONS AND EXPERIMENT
Authors: MORGANTINI PY KOLLMAN PA
Citation: Py. Morgantini et Pa. Kollman, SOLVATION FREE-ENERGIES OF AMIDES AND AMINES - DISAGREEMENT BETWEEN FREE-ENERGY CALCULATIONS AND EXPERIMENT, Journal of the American Chemical Society, 117(22), 1995, pp. 6057-6063
A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES
Authors: CORNELL WD CIEPLAK P BAYLY CI GOULD IR MERZ KM FERGUSON DM SPELLMEYER DC FOX T CALDWELL JW KOLLMAN PA
Citation: Wd. Cornell et al., A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES, Journal of the American Chemical Society, 117(19), 1995, pp. 5179-5197
INVESTIGATION OF STRUCTURE, DYNAMICS, AND SOLVATION IN 1-OCTANOL AND ITS WATER-SATURATED SOLUTION - MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION STUDIES
Authors: DEBOLT SE KOLLMAN PA
Citation: Se. Debolt et Pa. Kollman, INVESTIGATION OF STRUCTURE, DYNAMICS, AND SOLVATION IN 1-OCTANOL AND ITS WATER-SATURATED SOLUTION - MOLECULAR-DYNAMICS AND FREE-ENERGY PERTURBATION STUDIES, Journal of the American Chemical Society, 117(19), 1995, pp. 5316-5340
CATION-PI INTERACTIONS - NONADDITIVE EFFECTS ARE CRITICAL IN THEIR ACCURATE REPRESENTATION
Authors: CALDWELL JW KOLLMAN PA
Citation: Jw. Caldwell et Pa. Kollman, CATION-PI INTERACTIONS - NONADDITIVE EFFECTS ARE CRITICAL IN THEIR ACCURATE REPRESENTATION, Journal of the American Chemical Society, 117(14), 1995, pp. 4177-4178
MOLECULAR-DYNAMICS SIMULATIONS ON SOLVATED BIOMOLECULAR SYSTEMS - THEPARTICLE MESH EWALD METHOD LEADS TO STABLE TRAJECTORIES OF DNA, RNA, AND PROTEINS
Authors: CHEATHAM TE MILLER JL FOX T DARDEN TA KOLLMAN PA
Citation: Te. Cheatham et al., MOLECULAR-DYNAMICS SIMULATIONS ON SOLVATED BIOMOLECULAR SYSTEMS - THEPARTICLE MESH EWALD METHOD LEADS TO STABLE TRAJECTORIES OF DNA, RNA, AND PROTEINS, Journal of the American Chemical Society, 117(14), 1995, pp. 4193-4194
QUANTITATION AND NATURE OF THE MACROCYCLIC EFFECT - K-CROWN-6 AND PENTAGLYME( COMPLEXATION WITH 18)
Authors: SUN YX KOLLMAN PA
Citation: Yx. Sun et Pa. Kollman, QUANTITATION AND NATURE OF THE MACROCYCLIC EFFECT - K-CROWN-6 AND PENTAGLYME( COMPLEXATION WITH 18), Journal of the American Chemical Society, 117(12), 1995, pp. 3599-3604
A NEGATIVE ELECTROSTATIC DETERMINANT MEDIATES THE ASSOCIATION BETWEENTHE ESCHERICHIA-COLI TRP REPRESSOR AND ITS OPERATOR DNA
Authors: GUENOT J FLETTERICK RJ KOLLMAN PA
Citation: J. Guenot et al., A NEGATIVE ELECTROSTATIC DETERMINANT MEDIATES THE ASSOCIATION BETWEENTHE ESCHERICHIA-COLI TRP REPRESSOR AND ITS OPERATOR DNA, Protein science, 3(8), 1994, pp. 1276-1285
THEORY OF MACROMOLECULE-LIGAND INTERACTIONS
Authors: KOLLMAN PA
Citation: Pa. Kollman, THEORY OF MACROMOLECULE-LIGAND INTERACTIONS, Current opinion in structural biology, 4(2), 1994, pp. 240-245
FINDING POTENTIAL DNA-BINDING COMPOUNDS BY USING MOLECULAR SHAPE
Authors: GROOTENHUIS PDJ ROE DC KOLLMAN PA KUNTZ ID
Citation: Pdj. Grootenhuis et al., FINDING POTENTIAL DNA-BINDING COMPOUNDS BY USING MOLECULAR SHAPE, Journal of computer-aided molecular design, 8(6), 1994, pp. 731-750
MOLECULAR-DYNAMICS SIMULATIONS SUGGEST THAT THE ECO RI KINK IS AN EXAMPLE OF MOLECULAR STRAIN
Authors: KUMAR S DUAN Y KOLLMAN PA ROSENBERG JM
Citation: S. Kumar et al., MOLECULAR-DYNAMICS SIMULATIONS SUGGEST THAT THE ECO RI KINK IS AN EXAMPLE OF MOLECULAR STRAIN, Journal of biomolecular structure & dynamics, 12(3), 1994, pp. 487-525
FREE-ENERGY PERTURBATION CALCULATIONS ON PARALLEL COMPUTERS - DEMONSTRATIONS OF SCALABLE LINEAR SPEEDUP
Authors: DEBOLT SE PEARLMAN DA KOLLMAN PA
Citation: Se. Debolt et al., FREE-ENERGY PERTURBATION CALCULATIONS ON PARALLEL COMPUTERS - DEMONSTRATIONS OF SCALABLE LINEAR SPEEDUP, Journal of computational chemistry, 15(3), 1994, pp. 351-373
RELATIVE BINDING AFFINITIES OF DISTAMYCIN AND ITS ANALOG TO D(CGCAAGTTGGC)-CENTER-DOT-D(GCCAACTTGCG) - COMPARISON OF SIMULATION RESULTS WITH EXPERIMENT
Authors: SINGH SB",AJAY,"WEMMER DE KOLLMAN PA
Citation: De. Singh Sb",ajay,"wemmer et Pa. Kollman, RELATIVE BINDING AFFINITIES OF DISTAMYCIN AND ITS ANALOG TO D(CGCAAGTTGGC)-CENTER-DOT-D(GCCAACTTGCG) - COMPARISON OF SIMULATION RESULTS WITH EXPERIMENT, Proceedings of the National Academy of Sciences of the United Statesof America, 91(16), 1994, pp. 7673-7677
MOLECULAR-DYNAMICS FREE-ENERGY PERTURBATION CALCULATIONS - INFLUENCE OF NONBONDED PARAMETERS ON THE FREE-ENERGY OF HYDRATION OF CHARGED ANDNEUTRAL SPECIES
Authors: CHIPOT C MILLOT C MAIGRET B KOLLMAN PA
Citation: C. Chipot et al., MOLECULAR-DYNAMICS FREE-ENERGY PERTURBATION CALCULATIONS - INFLUENCE OF NONBONDED PARAMETERS ON THE FREE-ENERGY OF HYDRATION OF CHARGED ANDNEUTRAL SPECIES, Journal of physical chemistry, 98(44), 1994, pp. 11362-11372
MOLECULAR-DYNAMICS FREE-ENERGY SIMULATIONS - INFLUENCE OF THE TRUNCATION OF LONG-RANGE NONBONDED ELECTROSTATIC INTERACTIONS ON FREE-ENERGY CALCULATIONS OF POLAR-MOLECULES
Authors: CHIPOT C MILLOT C MAIGRET B KOLLMAN PA
Citation: C. Chipot et al., MOLECULAR-DYNAMICS FREE-ENERGY SIMULATIONS - INFLUENCE OF THE TRUNCATION OF LONG-RANGE NONBONDED ELECTROSTATIC INTERACTIONS ON FREE-ENERGY CALCULATIONS OF POLAR-MOLECULES, The Journal of chemical physics, 101(9), 1994, pp. 7953-7962
WALKING ON THE FREE-ENERGY HYPERSURFACE OF THE 18-CROWN-6 ION SYSTEM USING FREE-ENERGY DERIVATIVES
Authors: CIEPLAK P PEARLMAN DA KOLLMAN PA
Citation: P. Cieplak et al., WALKING ON THE FREE-ENERGY HYPERSURFACE OF THE 18-CROWN-6 ION SYSTEM USING FREE-ENERGY DERIVATIVES, The Journal of chemical physics, 101(1), 1994, pp. 627-633
STABILIZING AND DESTABILIZING EFFECTS OF PLACING BETA-BRANCHED AMINO-ACIDS IN PROTEIN ALPHA-HELICES
Authors: CORNISH VW KAPLAN MI VEENSTRA DL KOLLMAN PA SCHULTZ PG
Citation: Vw. Cornish et al., STABILIZING AND DESTABILIZING EFFECTS OF PLACING BETA-BRANCHED AMINO-ACIDS IN PROTEIN ALPHA-HELICES, Biochemistry, 33(40), 1994, pp. 12022-12031
Risultati: 1-25 | 26-50 | 51-75 | 76-89