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Results: 1-21 |
Results: 21
CONFORMATIONAL PROPERTIES OF THE DEOXYRIBOSE AND RIBOSE MOIETIES OF NUCLEIC-ACIDS - A QUANTUM-MECHANICAL STUDY
Authors: FOLOPPE N MACKERELL AD
Citation: N. Foloppe et Ad. Mackerell, CONFORMATIONAL PROPERTIES OF THE DEOXYRIBOSE AND RIBOSE MOIETIES OF NUCLEIC-ACIDS - A QUANTUM-MECHANICAL STUDY, JOURNAL OF PHYSICAL CHEMISTRY B, 102(34), 1998, pp. 6669-6678
ALL-ATOM EMPIRICAL POTENTIAL FOR MOLECULAR MODELING AND DYNAMICS STUDIES OF PROTEINS
Authors: MACKERELL AD BASHFORD D BELLOTT M DUNBRACK RL EVANSECK JD FIELD MJ FISCHER S GAO J GUO H HA S JOSEPHMCCARTHY D KUCHNIR L KUCZERA K LAU FTK MATTOS C MICHNICK S NGO T NGUYEN DT PRODHOM B REIHER WE ROUX B SCHLENKRICH M SMITH JC STOTE R STRAUB J WATANABE M WIORKIEWICZKUCZERA J YIN D KARPLUS M
Citation: Ad. Mackerell et al., ALL-ATOM EMPIRICAL POTENTIAL FOR MOLECULAR MODELING AND DYNAMICS STUDIES OF PROTEINS, JOURNAL OF PHYSICAL CHEMISTRY B, 102(18), 1998, pp. 3586-3616
COMBINED AB-INITIO EMPIRICAL-APPROACH FOR OPTIMIZATION OF LENNARD-JONES PARAMETERS
Authors: YIN DX MACKERELL AD
Citation: Dx. Yin et Ad. Mackerell, COMBINED AB-INITIO EMPIRICAL-APPROACH FOR OPTIMIZATION OF LENNARD-JONES PARAMETERS, Journal of computational chemistry, 19(3), 1998, pp. 334-348
(-)-3-BETA-SUBSTITUTED ECGONINE METHYL-ESTERS AS INHIBITORS FOR COCAINE BINDING AND DOPAMINE UPTAKE
Authors: LIESKE SF YANG B ELDEFRAWI ME MACKERELL AD WRIGHT J
Citation: Sf. Lieske et al., (-)-3-BETA-SUBSTITUTED ECGONINE METHYL-ESTERS AS INHIBITORS FOR COCAINE BINDING AND DOPAMINE UPTAKE, Journal of medicinal chemistry, 41(6), 1998, pp. 864-876
STRUCTURE, FORCE AND ENERGY OF DOUBLE-STRANDED DNA OLIGONUCLEOTIDES UNDER TENSILE LOAD
Authors: LEE GU MACKERELL AD
Citation: Gu. Lee et Ad. Mackerell, STRUCTURE, FORCE AND ENERGY OF DOUBLE-STRANDED DNA OLIGONUCLEOTIDES UNDER TENSILE LOAD, Biophysical journal, 74(2), 1998, pp. 226-226
INFLUENCE OF WATER AND SODIUM ON THE ENERGETICS OF DIMETHYLPHOSPHATE AND ITS IMPLICATIONS FOR DNA-STRUCTURE
Authors: MACKERELL AD
Citation: Ad. Mackerell, INFLUENCE OF WATER AND SODIUM ON THE ENERGETICS OF DIMETHYLPHOSPHATE AND ITS IMPLICATIONS FOR DNA-STRUCTURE, Journal de chimie physique et de physico-chimie biologique, 94(7-8), 1997, pp. 1436-1447
INFLUENCE OF MAGNESIUM-IONS ON DUPLEX DNA STRUCTURAL, DYNAMIC, AND SOLVATION PROPERTIES
Authors: MACKERELL AD
Citation: Ad. Mackerell, INFLUENCE OF MAGNESIUM-IONS ON DUPLEX DNA STRUCTURAL, DYNAMIC, AND SOLVATION PROPERTIES, JOURNAL OF PHYSICAL CHEMISTRY B, 101(4), 1997, pp. 646-650
A MOLECULAR MECHANICS FORCE-FIELD FOR NAD(+), NADH, AND THE PYROPHOSPHATE GROUPS OF NUCLEOTIDES
Authors: PAVELITES JJ GAO JL BASH PA MACKERELL AD
Citation: Jj. Pavelites et al., A MOLECULAR MECHANICS FORCE-FIELD FOR NAD(+), NADH, AND THE PYROPHOSPHATE GROUPS OF NUCLEOTIDES, Journal of computational chemistry, 18(2), 1997, pp. 221-239
VIBRATIONAL-SPECTRUM OF METHOXY ADSORBED ON METAL-SURFACES - AB-INITIO CALCULATIONS AND EXPERIMENTS
Authors: UVDAL P MACKERELL AD
Citation: P. Uvdal et Ad. Mackerell, VIBRATIONAL-SPECTRUM OF METHOXY ADSORBED ON METAL-SURFACES - AB-INITIO CALCULATIONS AND EXPERIMENTS, Surface science, 393(1-3), 1997, pp. 141-149
COMPARATIVE MOLECULAR-FIELD ANALYSIS-BASED PREDICTIVE MODEL OF STRUCTURE-FUNCTION-RELATIONSHIPS OF POLYAMINE TRANSPORT INHIBITORS IN L1210 CELLS
Authors: LI YL MACKERELL AD EGORIN MJ BALLESTEROS MF ROSEN DM WU YY BLAMBLE DA CALLERY PS
Citation: Yl. Li et al., COMPARATIVE MOLECULAR-FIELD ANALYSIS-BASED PREDICTIVE MODEL OF STRUCTURE-FUNCTION-RELATIONSHIPS OF POLYAMINE TRANSPORT INHIBITORS IN L1210 CELLS, Cancer research, 57(2), 1997, pp. 234-239
MOLECULAR-DYNAMICS SIMULATION OF UNSATURATED LIPID BILAYERS AT LOW HYDRATION - PARAMETERIZATION AND COMPARISON WITH DIFFRACTION STUDIES
Authors: FELLER SE YIN DX PASTOR RW MACKERELL AD
Citation: Se. Feller et al., MOLECULAR-DYNAMICS SIMULATION OF UNSATURATED LIPID BILAYERS AT LOW HYDRATION - PARAMETERIZATION AND COMPARISON WITH DIFFRACTION STUDIES, Biophysical journal, 73(5), 1997, pp. 2269-2279
PROGRESS TOWARD CHEMICAL ACCURACY IN THE COMPUTER-SIMULATION OF CONDENSED-PHASE REACTIONS
Authors: BASH PA HO LL MACKERELL AD LEVINE D HALLSTROM P
Citation: Pa. Bash et al., PROGRESS TOWARD CHEMICAL ACCURACY IN THE COMPUTER-SIMULATION OF CONDENSED-PHASE REACTIONS, Proceedings of the National Academy of Sciences of the United Statesof America, 93(8), 1996, pp. 3698-3703
AB-INITIO CALCULATIONS ON THE USE OF HELIUM AND NEON AS PROBES OF THEVAN-DER-WAALS SURFACES OF MOLECULES
Authors: YIN DX MACKERELL AD
Citation: Dx. Yin et Ad. Mackerell, AB-INITIO CALCULATIONS ON THE USE OF HELIUM AND NEON AS PROBES OF THEVAN-DER-WAALS SURFACES OF MOLECULES, Journal of physical chemistry, 100(7), 1996, pp. 2588-2596
PROTON AND HYDRIDE TRANSFERS IN SOLUTION - HYBRID QM MM FREE-ENERGY PERTURBATION STUDY/
Authors: HO LL MACKERELL AD BASH PA
Citation: Ll. Ho et al., PROTON AND HYDRIDE TRANSFERS IN SOLUTION - HYBRID QM MM FREE-ENERGY PERTURBATION STUDY/, Journal of physical chemistry, 100(11), 1996, pp. 4466-4475
STRUCTURAL CHARACTERIZATION OF THE PHOSPHOTYROSINE BINDING REGION OF A HIGH-AFFINITY SH2 DOMAIN-PHOSPHOPEPTIDE COMPLEX BY MOLECULAR-DYNAMICS SIMULATION AND CHEMICAL-SHIFT CALCULATIONS
Authors: FENG MH PHILIPPOPOULOS M MACKERELL AD LIM C
Citation: Mh. Feng et al., STRUCTURAL CHARACTERIZATION OF THE PHOSPHOTYROSINE BINDING REGION OF A HIGH-AFFINITY SH2 DOMAIN-PHOSPHOPEPTIDE COMPLEX BY MOLECULAR-DYNAMICS SIMULATION AND CHEMICAL-SHIFT CALCULATIONS, Journal of the American Chemical Society, 118(45), 1996, pp. 11265-11277
SURFACE-INDUCED ALTERATION OF ADSORBATE ELECTRONIC-STRUCTURE AND INTRAMOLECULAR VIBRATIONAL COUPLING - THE VIBRATIONAL-SPECTRUM OF 2-PROPOXIDE ON MO(110) AS DETERMINED BY AB-INITIO CALCULATIONS AND EXPERIMENTS
Authors: UVDAL P MACKERELL AD WIEGAND BC FRIEND CM
Citation: P. Uvdal et al., SURFACE-INDUCED ALTERATION OF ADSORBATE ELECTRONIC-STRUCTURE AND INTRAMOLECULAR VIBRATIONAL COUPLING - THE VIBRATIONAL-SPECTRUM OF 2-PROPOXIDE ON MO(110) AS DETERMINED BY AB-INITIO CALCULATIONS AND EXPERIMENTS, Physical review. B, Condensed matter, 51(12), 1995, pp. 7844-7848
MOLECULAR-DYNAMICS SIMULATION ANALYSIS OF A SODIUM DODECYL-SULFATE MICELLE IN AQUEOUS-SOLUTION - DECREASED FLUIDITY OF THE MICELLE HYDROCARBON INTERIOR
Authors: MACKERELL AD
Citation: Ad. Mackerell, MOLECULAR-DYNAMICS SIMULATION ANALYSIS OF A SODIUM DODECYL-SULFATE MICELLE IN AQUEOUS-SOLUTION - DECREASED FLUIDITY OF THE MICELLE HYDROCARBON INTERIOR, Journal of physical chemistry, 99(7), 1995, pp. 1846-1855
PH-DEPENDENCE OF BINDING REACTIONS FROM FREE-ENERGY SIMULATIONS AND MACROSCOPIC CONTINUUM ELECTROSTATIC CALCULATIONS - APPLICATION TO 2'GMP3'GMP BINDING TO RIBONUCLEASE T-1 AND IMPLICATIONS FOR CATALYSIS/
Authors: MACKERELL AD SOMMER MS KARPLUS M
Citation: Ad. Mackerell et al., PH-DEPENDENCE OF BINDING REACTIONS FROM FREE-ENERGY SIMULATIONS AND MACROSCOPIC CONTINUUM ELECTROSTATIC CALCULATIONS - APPLICATION TO 2'GMP3'GMP BINDING TO RIBONUCLEASE T-1 AND IMPLICATIONS FOR CATALYSIS/, Journal of Molecular Biology, 247(4), 1995, pp. 774-807
AN ALL-ATOM EMPIRICAL ENERGY FUNCTION FOR THE SIMULATION OF NUCLEIC-ACIDS
Authors: MACKERELL AD WIORKIEWICZKUCZERA J KARPLUS M
Citation: Ad. Mackerell et al., AN ALL-ATOM EMPIRICAL ENERGY FUNCTION FOR THE SIMULATION OF NUCLEIC-ACIDS, Journal of the American Chemical Society, 117(48), 1995, pp. 11946-11975
CONFORMATIONAL, AQUEOUS SOLVATION, AND PK(A), CONTRIBUTIONS TO THE BINDING AND ACTIVITY OF COCAINE, WIN-32-065-2, AND THE WIN VINYL ANALOG
Authors: YANG B WRIGHT J ELDEFRAWI ME POU S MACKERELL AD
Citation: B. Yang et al., CONFORMATIONAL, AQUEOUS SOLVATION, AND PK(A), CONTRIBUTIONS TO THE BINDING AND ACTIVITY OF COCAINE, WIN-32-065-2, AND THE WIN VINYL ANALOG, Journal of the American Chemical Society, 116(19), 1994, pp. 8722-8732
INTRAMOLECULAR VIBRATIONAL COUPLING OF ADSORBATES PROBED USING HREELSAND AB-INITIO CALCULATIONS - ETHOXIDES ADSORBED ON MO(110)
Authors: UVDAL P MACKERELL AD WIEGAND BC
Citation: P. Uvdal et al., INTRAMOLECULAR VIBRATIONAL COUPLING OF ADSORBATES PROBED USING HREELSAND AB-INITIO CALCULATIONS - ETHOXIDES ADSORBED ON MO(110), Journal of electron spectroscopy and related phenomena, 64-5, 1993, pp. 193-199
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