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Results: 1-25 | 26-50 | 51-75 | 76-89
Results: 1-25/89
APPLICATION OF THE RESP METHODOLOGY IN THE PARAMETRIZATION OF ORGANIC-SOLVENTS
Authors: FOX T KOLLMAN PA
Citation: T. Fox et Pa. Kollman, APPLICATION OF THE RESP METHODOLOGY IN THE PARAMETRIZATION OF ORGANIC-SOLVENTS, JOURNAL OF PHYSICAL CHEMISTRY B, 102(41), 1998, pp. 8070-8079
INVESTIGATION OF THE ANOMALOUS SOLVATION FREE-ENERGIES OF AMIDES AND AMINES - FEP CALCULATIONS IN CYCLOHEXANE AND PS-GVB CALCULATIONS ON AMIDE-WATER COMPLEXES
Authors: SPECTOR TI KOLLMAN PA
Citation: Ti. Spector et Pa. Kollman, INVESTIGATION OF THE ANOMALOUS SOLVATION FREE-ENERGIES OF AMIDES AND AMINES - FEP CALCULATIONS IN CYCLOHEXANE AND PS-GVB CALCULATIONS ON AMIDE-WATER COMPLEXES, JOURNAL OF PHYSICAL CHEMISTRY B, 102(20), 1998, pp. 4004-4010
THE APPLICATION OF 3 APPROXIMATE FREE-ENERGY CALCULATIONS METHODS TO STRUCTURE-BASED LIGAND DESIGN - TRYPSIN AND ITS COMPLEX WITH INHIBITORS
Authors: RADMER RJ KOLLMAN PA
Citation: Rj. Radmer et Pa. Kollman, THE APPLICATION OF 3 APPROXIMATE FREE-ENERGY CALCULATIONS METHODS TO STRUCTURE-BASED LIGAND DESIGN - TRYPSIN AND ITS COMPLEX WITH INHIBITORS, Journal of computer-aided molecular design, 12(3), 1998, pp. 215-227
CAN ONE PREDICT PROTEIN STABILITY - AN ATTEMPT TO DO SO FOR RESIDUE-133 OF T4 LYSOZYME USING A COMBINATION OF FREE-ENERGY DERIVATIVES, PROFEC, AND FREE-ENERGY PERTURBATION-METHODS
Authors: WANG L VEENSTRA DL RADMER RJ KOLLMAN PA
Citation: L. Wang et al., CAN ONE PREDICT PROTEIN STABILITY - AN ATTEMPT TO DO SO FOR RESIDUE-133 OF T4 LYSOZYME USING A COMBINATION OF FREE-ENERGY DERIVATIVES, PROFEC, AND FREE-ENERGY PERTURBATION-METHODS, Proteins, 32(4), 1998, pp. 438-458
MOLECULAR-DYNAMICS AND CONTINUUM SOLVENT STUDIES OF THE STABILITY OF POLYG-POLY(C) AND POLYA-POLYT DNA DUPLEXES IN SOLUTION
Authors: CHEATHAM TE SRINIVASAN J CASE DA KOLLMAN PA
Citation: Te. Cheatham et al., MOLECULAR-DYNAMICS AND CONTINUUM SOLVENT STUDIES OF THE STABILITY OF POLYG-POLY(C) AND POLYA-POLYT DNA DUPLEXES IN SOLUTION, Journal of biomolecular structure & dynamics, 16(2), 1998, pp. 265-280
PATHWAYS TO A PROTEIN-FOLDING INTERMEDIATE OBSERVED IN A 1-MICROSECOND SIMULATION IN AQUEOUS-SOLUTION
Authors: DUAN Y KOLLMAN PA
Citation: Y. Duan et Pa. Kollman, PATHWAYS TO A PROTEIN-FOLDING INTERMEDIATE OBSERVED IN A 1-MICROSECOND SIMULATION IN AQUEOUS-SOLUTION, Science, 282(5389), 1998, pp. 740-744
THE EARLY-STAGE OF FOLDING OF VILLIN HEADPIECE SUBDOMAIN OBSERVED IN A 200-NANOSECOND FULLY SOLVATED MOLECULAR-DYNAMICS SIMULATION
Authors: DUAN Y WANG L KOLLMAN PA
Citation: Y. Duan et al., THE EARLY-STAGE OF FOLDING OF VILLIN HEADPIECE SUBDOMAIN OBSERVED IN A 200-NANOSECOND FULLY SOLVATED MOLECULAR-DYNAMICS SIMULATION, Proceedings of the National Academy of Sciences of the United Statesof America, 95(17), 1998, pp. 9897-9902
ALKALI CATION EXTRACTION BY 18-CROWN-6 AND ITS DERIVATIVES - A FREE-ENERGY PERTURBATION STUDY
Authors: WANG J KOLLMAN PA
Citation: J. Wang et Pa. Kollman, ALKALI CATION EXTRACTION BY 18-CROWN-6 AND ITS DERIVATIVES - A FREE-ENERGY PERTURBATION STUDY, Journal of the American Chemical Society, 120(43), 1998, pp. 11106-11114
CONTINUUM SOLVENT STUDIES OF THE STABILITY OF DNA, RNA, AND PHOSPHORAMIDATE - DNA HELICES
Authors: SRINIVASAN J CHEATHAM TE CIEPLAK P KOLLMAN PA CASE DA
Citation: J. Srinivasan et al., CONTINUUM SOLVENT STUDIES OF THE STABILITY OF DNA, RNA, AND PHOSPHORAMIDATE - DNA HELICES, Journal of the American Chemical Society, 120(37), 1998, pp. 9401-9409
COMBINED LOCALLY ENHANCED SAMPLING AND PARTICLE MESH EWALD AS A STRATEGY TO LOCATE THE EXPERIMENTAL STRUCTURE OF A NONHELICAL NUCLEIC-ACID
Authors: SIMMERLING C MILLER JL KOLLMAN PA
Citation: C. Simmerling et al., COMBINED LOCALLY ENHANCED SAMPLING AND PARTICLE MESH EWALD AS A STRATEGY TO LOCATE THE EXPERIMENTAL STRUCTURE OF A NONHELICAL NUCLEIC-ACID, Journal of the American Chemical Society, 120(29), 1998, pp. 7149-7155
USE OF LOCALLY ENHANCED SAMPLING IN FREE-ENERGY CALCULATIONS - TESTING AND APPLICATION TO THE ALPHA-]BETA ANOMERIZATION OF GLUCOSE
Authors: SIMMERLING C FOX T KOLLMAN PA
Citation: C. Simmerling et al., USE OF LOCALLY ENHANCED SAMPLING IN FREE-ENERGY CALCULATIONS - TESTING AND APPLICATION TO THE ALPHA-]BETA ANOMERIZATION OF GLUCOSE, Journal of the American Chemical Society, 120(23), 1998, pp. 5771-5782
COMBINED AB-INITIO AND FREE-ENERGY CALCULATIONS TO STUDY REACTIONS INENZYMES AND SOLUTION - AMIDE HYDROLYSIS IN TRYPSIN AND AQUEOUS-SOLUTION
Authors: STANTON RV PERAKYLA M BAKOWIES D KOLLMAN PA
Citation: Rv. Stanton et al., COMBINED AB-INITIO AND FREE-ENERGY CALCULATIONS TO STUDY REACTIONS INENZYMES AND SOLUTION - AMIDE HYDROLYSIS IN TRYPSIN AND AQUEOUS-SOLUTION, Journal of the American Chemical Society, 120(14), 1998, pp. 3448-3457
CALCULATION OF THE PHI-PSI MAPS FOR ALANYL AND GLYCYL DIPEPTIDES WITHDIFFERENT ADDITIVE AND NONADDITIVE MOLECULAR MECHANICAL MODELS
Authors: CORNELL WD CALDWELL JW KOLLMAN PA
Citation: Wd. Cornell et al., CALCULATION OF THE PHI-PSI MAPS FOR ALANYL AND GLYCYL DIPEPTIDES WITHDIFFERENT ADDITIVE AND NONADDITIVE MOLECULAR MECHANICAL MODELS, Journal de chimie physique et de physico-chimie biologique, 94(7-8), 1997, pp. 1417-1435
CALCULATION OF CHLOROFORM WATER PARTITION-COEFFICIENTS FOR THE N-METHYLATED NUCLEIC-ACID BASES/
Authors: EKSTEROWICZ JE MILLER JL KOLLMAN PA
Citation: Je. Eksterowicz et al., CALCULATION OF CHLOROFORM WATER PARTITION-COEFFICIENTS FOR THE N-METHYLATED NUCLEIC-ACID BASES/, JOURNAL OF PHYSICAL CHEMISTRY B, 101(50), 1997, pp. 10971-10975
INSIGHT INTO THE STABILIZATION OF A-DNA BY SPECIFIC ION ASSOCIATION -SPONTANEOUS B-DNA TO A-DNA TRANSITIONS OBSERVED IN MOLECULAR-DYNAMICSSIMULATIONS OF D[ACCCGCGGGT](2) IN THE PRESENCE OF HEXAAMMINECOBALT(III)
Authors: CHEATHAM TE KOLLMAN PA
Citation: Te. Cheatham et Pa. Kollman, INSIGHT INTO THE STABILIZATION OF A-DNA BY SPECIFIC ION ASSOCIATION -SPONTANEOUS B-DNA TO A-DNA TRANSITIONS OBSERVED IN MOLECULAR-DYNAMICSSIMULATIONS OF D[ACCCGCGGGT](2) IN THE PRESENCE OF HEXAAMMINECOBALT(III), Structure, 5(10), 1997, pp. 1297-1311
MODELING PROTEIN STABILITY - A THEORETICAL-ANALYSIS OF THE STABILITY OF T4 LYSOZYME MUTANTS
Authors: VEENSTRA DL KOLLMAN PA
Citation: Dl. Veenstra et Pa. Kollman, MODELING PROTEIN STABILITY - A THEORETICAL-ANALYSIS OF THE STABILITY OF T4 LYSOZYME MUTANTS, Protein engineering, 10(7), 1997, pp. 789-807
FREE-ENERGY CALCULATION METHODS - A THEORETICAL AND EMPIRICAL-COMPARISON OF NUMERICAL ERRORS AND A NEW METHOD FOR QUALITATIVE ESTIMATES OF FREE-ENERGY CHANGES
Authors: RADMER RJ KOLLMAN PA
Citation: Rj. Radmer et Pa. Kollman, FREE-ENERGY CALCULATION METHODS - A THEORETICAL AND EMPIRICAL-COMPARISON OF NUMERICAL ERRORS AND A NEW METHOD FOR QUALITATIVE ESTIMATES OF FREE-ENERGY CHANGES, Journal of computational chemistry, 18(7), 1997, pp. 902-919
ADVANCING BEYOND THE ATOM-CENTERED MODEL IN ADDITIVE AND NONADDITIVE MOLECULAR MECHANICS
Authors: DIXON RW KOLLMAN PA
Citation: Rw. Dixon et Pa. Kollman, ADVANCING BEYOND THE ATOM-CENTERED MODEL IN ADDITIVE AND NONADDITIVE MOLECULAR MECHANICS, Journal of computational chemistry, 18(13), 1997, pp. 1632-1646
THE EFFECTS OF BASIS-SET AND BLOCKING GROUPS ON THE CONFORMATIONAL ENERGIES OF GLYCYL AND ALANYL DIPEPTIDES - A HARTREE-FOCK AND MP2 STUDY
Authors: CORNELL WD GOULD IR KOLLMAN PA
Citation: Wd. Cornell et al., THE EFFECTS OF BASIS-SET AND BLOCKING GROUPS ON THE CONFORMATIONAL ENERGIES OF GLYCYL AND ALANYL DIPEPTIDES - A HARTREE-FOCK AND MP2 STUDY, Journal of molecular structure. Theochem, 392, 1997, pp. 101-109
AB-INITIO EXPLORATIVE SURVEY OF THE MECHANISM CATALYZED BY MANDELATE RACEMASE
Authors: ALAGONA G GHIO C KOLLMAN PA
Citation: G. Alagona et al., AB-INITIO EXPLORATIVE SURVEY OF THE MECHANISM CATALYZED BY MANDELATE RACEMASE, Journal of molecular structure. Theochem, 390, 1997, pp. 217-223
A MOLECULAR-LEVEL PICTURE OF THE STABILIZATION OF A-DNA IN MIXED ETHANOL-WATER SOLUTIONS
Authors: CHEATHAM TE CROWLEY MF FOX T KOLLMAN PA
Citation: Te. Cheatham et al., A MOLECULAR-LEVEL PICTURE OF THE STABILIZATION OF A-DNA IN MIXED ETHANOL-WATER SOLUTIONS, Proceedings of the National Academy of Sciences of the United Statesof America, 94(18), 1997, pp. 9626-9630
THEORETICAL-STUDIES OF AN EXCEPTIONALLY STABLE RNA TETRALOOP - OBSERVATION OF CONVERGENCE FROM AN INCORRECT NMR STRUCTURE TO THE CORRECT ONE USING UNRESTRAINED MOLECULAR-DYNAMICS
Authors: MILLER JL KOLLMAN PA
Citation: Jl. Miller et Pa. Kollman, THEORETICAL-STUDIES OF AN EXCEPTIONALLY STABLE RNA TETRALOOP - OBSERVATION OF CONVERGENCE FROM AN INCORRECT NMR STRUCTURE TO THE CORRECT ONE USING UNRESTRAINED MOLECULAR-DYNAMICS, Journal of Molecular Biology, 270(3), 1997, pp. 436-450
OBSERVATION OF AN A-DNA TO B-DNA TRANSITION IN A NONHELICAL NUCLEIC-ACID HAIRPIN MOLECULE USING MOLECULAR-DYNAMICS
Authors: MILLER JL KOLLMAN PA
Citation: Jl. Miller et Pa. Kollman, OBSERVATION OF AN A-DNA TO B-DNA TRANSITION IN A NONHELICAL NUCLEIC-ACID HAIRPIN MOLECULE USING MOLECULAR-DYNAMICS, Biophysical journal, 73(5), 1997, pp. 2702-2710
A SIMULATION OF THE CATALYTIC MECHANISM OF ASPARTYLGLUCOSAMINIDASE USING AB-INITIO QUANTUM-MECHANICS AND MOLECULAR-DYNAMICS
Authors: PERAKYLA M KOLLMAN PA
Citation: M. Perakyla et Pa. Kollman, A SIMULATION OF THE CATALYTIC MECHANISM OF ASPARTYLGLUCOSAMINIDASE USING AB-INITIO QUANTUM-MECHANICS AND MOLECULAR-DYNAMICS, Journal of the American Chemical Society, 119(6), 1997, pp. 1189-1196
LIGAND-BINDING IN THE CATALYTIC ANTIBODY 17E8 - A FREE-ENERGY PERTURBATION CALCULATION STUDY
Authors: FOX T SCANLAN TS KOLLMAN PA
Citation: T. Fox et al., LIGAND-BINDING IN THE CATALYTIC ANTIBODY 17E8 - A FREE-ENERGY PERTURBATION CALCULATION STUDY, Journal of the American Chemical Society, 119(48), 1997, pp. 11571-11577
Risultati: 1-25 | 26-50 | 51-75 | 76-89