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Results: 1-25/27
Authors:
AXE FU
RENUGOPALAKRISHNAN V
HAGLER AT
Citation: Fu. Axe et al., PREDICTION OF THE MOLECULAR-STRUCTURE, INTERNAL ROTATIONAL BARRIERS AND VIBRATIONAL FREQUENCIES OF FORMAMIDE BY NONLOCAL DENSITY-FUNCTIONALTHEORY, Journal of chemical research. Synopses, (1), 1998, pp. 1
Authors:
MAPLE JR
HWANG MJ
JALKANEN KJ
STOCKFISCH TP
HAGLER AT
Citation: Jr. Maple et al., DERIVATION OF CLASS-II FORCE-FIELDS - V - QUANTUM FORCE-FIELD FOR AMIDES, PEPTIDES, AND RELATED-COMPOUNDS, Journal of computational chemistry, 19(4), 1998, pp. 430-458
Authors:
HWANG MJ
NI X
WALDMAN M
EWIG CS
HAGLER AT
Citation: Mj. Hwang et al., DERIVATION OF CLASS-II FORCE-FIELDS - VI - CARBOHYDRATE COMPOUNDS ANDANOMERIC EFFECTS, Biopolymers, 45(6), 1998, pp. 435-468
Authors:
PENG ZW
EWIG CS
HWANG MJ
WALDMAN M
HAGLER AT
Citation: Zw. Peng et al., DERIVATION OF CLASS-II FORCE-FIELDS .4. VAN-DER-WAALS PARAMETERS OF ALKALI-METAL CATIONS AND HALIDE ANIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(39), 1997, pp. 7243-7252
Authors:
NGUYEN DT
SCHEINER AC
ANDZELM JW
SIROIS S
SALAHUB DR
HAGLER AT
Citation: Dt. Nguyen et al., A DENSITY-FUNCTIONAL STUDY OF THE GLYCINE MOLECULE - COMPARISON WITH POST-HARTREE-FOCK CALCULATIONS AND EXPERIMENT, Journal of computational chemistry, 18(13), 1997, pp. 1609-1631
Authors:
RIZO J
SUTTON RB
BRESLAU J
KOERBER SC
PORTER J
HAGLER AT
RIVIER JE
GIERASCH LM
Citation: J. Rizo et al., A NOVEL CONFORMATION IN A HIGHLY POTENT, CONSTRAINED GONADOTROPIN-RELEASING-HORMONE ANTAGONIST, Journal of the American Chemical Society, 118(5), 1996, pp. 970-976
Authors:
HAGLER AT
SHARON R
HWANG MJ
Citation: At. Hagler et al., ON THE REINTERPRETATION OF THE EXPERIMENTAL STRUCTURE OF A MOLECULAR STANDARD - TRI-TERT-BUTYLMETHANE BY CFF93 MOLECULAR MECHANICS AND QUANTUM-MECHANICS, Journal of the American Chemical Society, 118(15), 1996, pp. 3759-3760
Authors:
HEMPEL JC
DESINTJAGO JC
GUNER O
HASSAN M
KOERBER SC
VORPAGEL ER
HAGLER AT
Citation: Jc. Hempel et al., PHARMACOPHORE HYPOTHESES AND PEPTIDOMIMETIC DESIGN STRATEGIES - ENDOTHELIN ET(A) ANTAGONISTS, European journal of medicinal chemistry, 30, 1995, pp. 391-395
Authors:
LIANG CX
YAN LQ
HILL JR
EWIG CS
STOUCH TR
HAGLER AT
Citation: Cx. Liang et al., FORCE-FIELD STUDIES OF CHOLESTEROL AND CHOLESTERYL ACETATE CRYSTALS AND CHOLESTEROL CHOLESTEROL INTERMOLECULAR INTERACTIONS, Journal of computational chemistry, 16(7), 1995, pp. 883-897
Authors:
DINUR U
HAGLER AT
Citation: U. Dinur et At. Hagler, GEOMETRY-DEPENDENT ATOMIC CHARGES - METHODOLOGY AND APPLICATION TO ALKANES, ALDEHYDES, KETONES, AND AMIDES, Journal of computational chemistry, 16(2), 1995, pp. 154-170
Authors:
ANDZELM JW
NGUYEN DT
EGGENBERGER R
SALAHUB DR
HAGLER AT
Citation: Jw. Andzelm et al., APPLICATIONS OF THE ADIABATIC CONNECTION METHOD TO CONFORMATIONAL EQUILIBRIA AND REACTIONS INVOLVING FORMIC-ACID, Computers & chemistry, 19(3), 1995, pp. 145-154
Authors:
BERRY RJ
WALTMAN RJ
PACANSKY J
HAGLER AT
Citation: Rj. Berry et al., AB-INITIO INVESTIGATION OF THE CONFORMATIONAL ENERGIES, ROTATIONAL BARRIERS, MOLECULAR-STRUCTURES, VIBRATIONAL FREQUENCIES, AND DIPOLE-MOMENTS OF ALDEHYDES AND KETONES, Journal of physical chemistry, 99(26), 1995, pp. 10511-10520
Authors:
SUN H
MUMBY SJ
MAPLE JR
HAGLER AT
Citation: H. Sun et al., AB-INITIO CALCULATIONS ON SMALL-MOLECULE ANALOGS OF POLYCARBONATES, Journal of physical chemistry, 99(16), 1995, pp. 5873-5882
Authors:
MEIER RJ
MAPLE JR
HWANG MJ
HAGLER AT
Citation: Rj. Meier et al., MOLECULAR MODELING UREA-FORMALDEHYDE AND MELAMINE-FORMALDEHYDE RESINS.1. A FORCE-FIELD FOR UREA AND MELAMINE, Journal of physical chemistry, 99(15), 1995, pp. 5445-5456
Authors:
HEMPEL JC
FINE RM
HASSAN M
GHOUL W
GUARAGNA A
KOERBER SC
LI Z
HAGLER AT
Citation: Jc. Hempel et al., CONFORMATIONAL-ANALYSIS OF ENDOTHELIN-1 - EFFECTS OF SOLVATION FREE-ENERGY, Biopolymers, 36(3), 1995, pp. 283-301
Authors:
RASHIN AA
BUKATIN MA
ANDZELM J
HAGLER AT
Citation: Aa. Rashin et al., INCORPORATION OF REACTION FIELD EFFECTS INTO DENSITY-FUNCTIONAL CALCULATIONS FOR MOLECULES OF ARBITRARY SHAPE IN SOLUTION, Biophysical chemistry, 51(2-3), 1994, pp. 375-392
Authors:
DINUR U
HAGLER AT
Citation: U. Dinur et At. Hagler, ON THE FUNCTIONAL REPRESENTATION OF BOND-ENERGY FUNCTIONS, Journal of computational chemistry, 15(9), 1994, pp. 919-924
Authors:
MAPLE JR
HWANG MJ
STOCKFISCH TP
DINUR U
WALDMAN M
EWIG CS
HAGLER AT
Citation: Jr. Maple et al., DERIVATION OF CLASS-II FORCE-FIELDS .1. METHODOLOGY AND QUANTUM FORCE-FIELD FOR THE ALKYL FUNCTIONAL-GROUP AND ALKANE MOLECULES, Journal of computational chemistry, 15(2), 1994, pp. 162-182
Authors:
MAPLE JR
HWANG MJ
STOCKFISCH TP
HAGLER AT
Citation: Jr. Maple et al., DERIVATION OF CLASS-II FORCE-FIELDS .3. CHARACTERIZATION OF A QUANTUMFORCE-FIELD FOR ALKANES, Israel Journal of Chemistry, 34(2), 1994, pp. 195-231
Authors:
HAGLER AT
EWIG CS
Citation: At. Hagler et Cs. Ewig, ON THE USE OF QUANTUM ENERGY SURFACES IN THE DERIVATION OF MOLECULAR-FORCE FIELDS, Computer physics communications, 84(1-3), 1994, pp. 131-155
Authors:
MEIROVITCH H
KOERBER SC
RIVIER JE
HAGLER AT
Citation: H. Meirovitch et al., COMPUTER-SIMULATION OF THE FREE-ENERGY OF PEPTIDES WITH THE LOCAL STATES METHOD - ANALOGS OF GONADOTROPIN-RELEASING-HORMONE IN THE RANDOM COIL AND STABLE STATES, Biopolymers, 34(7), 1994, pp. 815-839
Authors:
LIANG CX
EWIG CS
STOUCH TR
HAGLER AT
Citation: Cx. Liang et al., AB-INITIO STUDIES OF LIPID MODEL SPECIES .2. CONFORMATIONAL-ANALYSIS OF INOSITOLS, Journal of the American Chemical Society, 116(9), 1994, pp. 3904-3911
Authors:
SUN H
MUMBY SJ
MAPLE JR
HAGLER AT
Citation: H. Sun et al., AN AB-INITIO CFF93 ALL-ATOM FORCE-FIELD FOR POLYCARBONATES, Journal of the American Chemical Society, 116(7), 1994, pp. 2978-2987
Authors:
HWANG MJ
STOCKFISCH TP
HAGLER AT
Citation: Mj. Hwang et al., DERIVATION OF CLASS-II FORCE-FIELDS .2. DERIVATION AND CHARACTERIZATION OF A CLASS-II FORCE-FIELD, CFF93, FOR THE ALKYL FUNCTIONAL-GROUP AND ALKANE MOLECULES, Journal of the American Chemical Society, 116(6), 1994, pp. 2515-2525
Authors:
WALDMAN M
HAGLER AT
Citation: M. Waldman et At. Hagler, NEW COMBINING RULES FOR RARE-GAS VAN-DER-WAALS PARAMETERS, Journal of computational chemistry, 14(9), 1993, pp. 1077-1084