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Results: 1-25 | 26-37
Results: 1-25/37
B-DNAS B-I-]B-II CONFORMER SUBSTATE DYNAMICS IS COUPLED WITH WATER MIGRATION
Authors: WINGER RH LIEDL KR RUDISSER S PICHLER A HALLBRUCKER A MAYER E
Citation: Rh. Winger et al., B-DNAS B-I-]B-II CONFORMER SUBSTATE DYNAMICS IS COUPLED WITH WATER MIGRATION, JOURNAL OF PHYSICAL CHEMISTRY B, 102(44), 1998, pp. 8934-8940
REACTIVITY AND REGIOSELECTIVITY OF HYDROXYL RADICAL-ADDITION TO HALOGENATED ETHENES
Authors: SEKUSAK S LIEDL KR SABLJIC A
Citation: S. Sekusak et al., REACTIVITY AND REGIOSELECTIVITY OF HYDROXYL RADICAL-ADDITION TO HALOGENATED ETHENES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(9), 1998, pp. 1583-1594
STRUCTURE, REACTION ENTHALPIES, ENTROPIES, AND FREE-ENERGIES OF CATION-MOLECULE COMPLEXES - A THEORETICAL-STUDY BY MEANS OF THE AB-INITIO COMPLETE BASIS-SET CBS-Q METHOD
Authors: REMKO M LIEDL KR RODE BM
Citation: M. Remko et al., STRUCTURE, REACTION ENTHALPIES, ENTROPIES, AND FREE-ENERGIES OF CATION-MOLECULE COMPLEXES - A THEORETICAL-STUDY BY MEANS OF THE AB-INITIO COMPLETE BASIS-SET CBS-Q METHOD, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(4), 1998, pp. 771-777
HIGHLY ACCURATE ESTIMATES OF HYDROGEN-BOND ENERGIES RELYING ON BASIS-SET CONVERGENCE PATTERNS
Authors: LIEDL KR KROEMER RT
Citation: Kr. Liedl et Rt. Kroemer, HIGHLY ACCURATE ESTIMATES OF HYDROGEN-BOND ENERGIES RELYING ON BASIS-SET CONVERGENCE PATTERNS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(10), 1998, pp. 1832-1836
IMPROVING THE PREDICTIVE QUALITY OF COMFA MODELS
Authors: KROEMER RT HECHT P GUESSREGEN S LIEDL KR
Citation: Rt. Kroemer et al., IMPROVING THE PREDICTIVE QUALITY OF COMFA MODELS, Perspectives in drug discovery and design, 12, 1998, pp. 41-56
COMPARATIVE MOLECULAR-FIELD ANALYSIS OF ARTEMISININ DERIVATIVES - AB-INITIO VERSUS SEMIEMPIRICAL OPTIMIZED STRUCTURES
Authors: TONMUNPHEAN S KOKPOL S PARASUK V WOLSCHANN P WINGER RH LIEDL KR RODE BM
Citation: S. Tonmunphean et al., COMPARATIVE MOLECULAR-FIELD ANALYSIS OF ARTEMISININ DERIVATIVES - AB-INITIO VERSUS SEMIEMPIRICAL OPTIMIZED STRUCTURES, Journal of computer-aided molecular design, 12(4), 1998, pp. 397-409
CARBONIC-ACID IN THE GAS-PHASE AND ITS ASTROPHYSICAL RELEVANCE
Authors: HAGE W LIEDL KR HALLBRUCKER A MAYER E
Citation: W. Hage et al., CARBONIC-ACID IN THE GAS-PHASE AND ITS ASTROPHYSICAL RELEVANCE, Science, 279(5355), 1998, pp. 1332-1335
LIGAND-INDUCED DOMAIN MOVEMENT IN AN ANTIBODY FAB - MOLECULAR-DYNAMICS STUDIES CONFIRM THE UNIQUE DOMAIN MOVEMENT OBSERVED EXPERIMENTALLY FOR FAB NC6.8 UPON COMPLEXATION AND REVEAL ITS SEGMENTAL FLEXIBILITY
Authors: SOTRIFFER CA LIEDL KR LINTHICUM DS RODE BM VARGA JM
Citation: Ca. Sotriffer et al., LIGAND-INDUCED DOMAIN MOVEMENT IN AN ANTIBODY FAB - MOLECULAR-DYNAMICS STUDIES CONFIRM THE UNIQUE DOMAIN MOVEMENT OBSERVED EXPERIMENTALLY FOR FAB NC6.8 UPON COMPLEXATION AND REVEAL ITS SEGMENTAL FLEXIBILITY, Journal of Molecular Biology, 278(2), 1998, pp. 301-306
QUANTITATIVE-ANALYSIS OF THE STRUCTURAL REQUIREMENTS FOR BLOCKADE OF THE N-METHYL-D-ASPARTATE RECEPTOR AT THE PHENCYCLIDINE BINDING-SITE
Authors: KROEMER RT KOUTSILIERI E HECHT P LIEDL KR RIEDERER P KORNHUBER J
Citation: Rt. Kroemer et al., QUANTITATIVE-ANALYSIS OF THE STRUCTURAL REQUIREMENTS FOR BLOCKADE OF THE N-METHYL-D-ASPARTATE RECEPTOR AT THE PHENCYCLIDINE BINDING-SITE, Journal of medicinal chemistry, 41(3), 1998, pp. 393-400
PREDICTIONS OF RATE CONSTANTS AND ESTIMATES FOR TUNNELING SPLITTINGS OF CONCERTED PROTON-TRANSFER IN SMALL CYCLIC WATER CLUSTERS
Authors: LOERTING T LIEDL KR RODE BM
Citation: T. Loerting et al., PREDICTIONS OF RATE CONSTANTS AND ESTIMATES FOR TUNNELING SPLITTINGS OF CONCERTED PROTON-TRANSFER IN SMALL CYCLIC WATER CLUSTERS, The Journal of chemical physics, 109(7), 1998, pp. 2672-2679
DANGERS OF COUNTERPOISE CORRECTED HYPERSURFACES - ADVANTAGES OF BASIS-SET SUPERPOSITION IMPROVEMENT
Authors: LIEDL KR
Citation: Kr. Liedl, DANGERS OF COUNTERPOISE CORRECTED HYPERSURFACES - ADVANTAGES OF BASIS-SET SUPERPOSITION IMPROVEMENT, The Journal of chemical physics, 108(8), 1998, pp. 3199-3204
THE HYDRATION SHELL STRUCTURE OF LI-OPPENHEIMER AB-INITIO QM( INVESTIGATED BY BORN)MM DYNAMICS/
Authors: TONGRAAR A LIEDL KR RODE BM
Citation: A. Tongraar et al., THE HYDRATION SHELL STRUCTURE OF LI-OPPENHEIMER AB-INITIO QM( INVESTIGATED BY BORN)MM DYNAMICS/, Chemical physics letters, 286(1-2), 1998, pp. 56-64
LARGE CURVATURE TUNNELING EFFECTS REVEAL CONCERTED HYDROGEN-EXCHANGE RATES IN CYCLIC HYDROGEN-FLUORIDE CLUSTERS COMPARABLE TO CARBOXYLIC-ACID DIMERS
Authors: LOERTING T LIEDL KR RODE BH
Citation: T. Loerting et al., LARGE CURVATURE TUNNELING EFFECTS REVEAL CONCERTED HYDROGEN-EXCHANGE RATES IN CYCLIC HYDROGEN-FLUORIDE CLUSTERS COMPARABLE TO CARBOXYLIC-ACID DIMERS, Journal of the American Chemical Society, 120(2), 1998, pp. 404-412
SOLVATION OF CA2-OPPENHEIMER AB-INITIO QM( IN WATER STUDIED BY BORN)MM DYNAMICS/
Authors: TONGRAAR A LIEDL KR RODE BM
Citation: A. Tongraar et al., SOLVATION OF CA2-OPPENHEIMER AB-INITIO QM( IN WATER STUDIED BY BORN)MM DYNAMICS/, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(35), 1997, pp. 6299-6309
NEW INSIGHTS INTO THE DYNAMICS OF CONCERTED PROTON TUNNELING IN CYCLIC WATER AND HYDROGEN-FLUORIDE CLUSTERS
Authors: LIEDL KR SEKUSAK S KROEMER RT RODE BM
Citation: Kr. Liedl et al., NEW INSIGHTS INTO THE DYNAMICS OF CONCERTED PROTON TUNNELING IN CYCLIC WATER AND HYDROGEN-FLUORIDE CLUSTERS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(26), 1997, pp. 4707-4716
REACTION-PATH DYNAMICS OF HYDROXYL RADICAL REACTIONS WITH ETHANE AND HALOETHANES
Authors: SEKUSAK S LIEDL KR RODE BM SABLJIC A
Citation: S. Sekusak et al., REACTION-PATH DYNAMICS OF HYDROXYL RADICAL REACTIONS WITH ETHANE AND HALOETHANES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(23), 1997, pp. 4245-4253
THEORETICAL-STUDY ON THE LOCAL ANESTHETIC-RECEPTOR INTERACTION
Authors: REMKO M LIEDL KR RODE BM
Citation: M. Remko et al., THEORETICAL-STUDY ON THE LOCAL ANESTHETIC-RECEPTOR INTERACTION, Chemicke zvesti, 51(4), 1997, pp. 234-241
A CRITICAL ANALYSIS OF ELECTRONIC DENSITY FUNCTIONALS FOR STRUCTURAL,ENERGETIC, DYNAMIC, AND MAGNETIC-PROPERTIES OF HYDROGEN-FLUORIDE CLUSTERS
Authors: MAERKER C SCHLEYER PV LIEDL KR HA TK QUACK M SUHM MA
Citation: C. Maerker et al., A CRITICAL ANALYSIS OF ELECTRONIC DENSITY FUNCTIONALS FOR STRUCTURAL,ENERGETIC, DYNAMIC, AND MAGNETIC-PROPERTIES OF HYDROGEN-FLUORIDE CLUSTERS, Journal of computational chemistry, 18(14), 1997, pp. 1695-1719
HOW ACIDIC ARE THIOCARBOXYLIC S-ACIDS AND THIOSILANOIC S-ACIDS (X-YOSH, X = H, F, CL, CH3, NH2, Y = C, SI)
Authors: REMKO M LIEDL KR RODE BM
Citation: M. Remko et al., HOW ACIDIC ARE THIOCARBOXYLIC S-ACIDS AND THIOSILANOIC S-ACIDS (X-YOSH, X = H, F, CL, CH3, NH2, Y = C, SI), Journal of molecular structure. Theochem, 418(2-3), 1997, pp. 179-187
COMPARATIVE MOLECULAR-FIELD ANALYSIS OF HAPTENS DOCKED TO THE MULTISPECIFIC ANTIBODY IGE(LB4) (VOL 39, PG 3885, 1996)
Authors: GAMPER AM WINGER RH LIEDL KR SOTRIFFER CA VARGA JM KROEMER RT RODE BM
Citation: Am. Gamper et al., COMPARATIVE MOLECULAR-FIELD ANALYSIS OF HAPTENS DOCKED TO THE MULTISPECIFIC ANTIBODY IGE(LB4) (VOL 39, PG 3885, 1996), Journal of medicinal chemistry, 40(6), 1997, pp. 1047-1048
HAS THE DIMER OF CARBONIC-ACID A LOWER ENERGY THAN ITS CONSTITUTENTS WATER AND CARBON-DIOXIDE
Authors: LIEDL KR SEKUSAK S MAYER E
Citation: Kr. Liedl et al., HAS THE DIMER OF CARBONIC-ACID A LOWER ENERGY THAN ITS CONSTITUTENTS WATER AND CARBON-DIOXIDE, Journal of the American Chemical Society, 119(16), 1997, pp. 3782-3784
COMPARATIVE DOCKING STUDIES ON LIGAND-BINDING TO THE MULTISPECIFIC ANTIBODIES IGE-LA2 AND IGE-LB4
Authors: SOTRIFFER CA WINGER RH LIEDL KR RODE BM VARGA JM
Citation: Ca. Sotriffer et al., COMPARATIVE DOCKING STUDIES ON LIGAND-BINDING TO THE MULTISPECIFIC ANTIBODIES IGE-LA2 AND IGE-LB4, Journal of computer-aided molecular design, 10(4), 1996, pp. 305-320
A QM MM SIMULATION METHOD APPLIED TO THE SOLUTION OF LI+ IN LIQUID-AMMONIA/
Authors: KERDCHAROEN T LIEDL KR RODE BM
Citation: T. Kerdcharoen et al., A QM MM SIMULATION METHOD APPLIED TO THE SOLUTION OF LI+ IN LIQUID-AMMONIA/, Chemical physics, 211(1-3), 1996, pp. 313-323
STRUCTURE AND GAS-PHASE ACIDITY OF OXALIC-ACID AND ITS DISILA DERIVATIVE - A THEORETICAL-STUDY BY MEANS OF THE DFT QUANTUM THEORETICAL METHOD
Authors: REMKO M LIEDL KR RODE BM
Citation: M. Remko et al., STRUCTURE AND GAS-PHASE ACIDITY OF OXALIC-ACID AND ITS DISILA DERIVATIVE - A THEORETICAL-STUDY BY MEANS OF THE DFT QUANTUM THEORETICAL METHOD, Perkin transactions. 2, (8), 1996, pp. 1743-1748
BIDIRECTIONAL MOLECULAR-DYNAMICS - INTERPRETATION IN TERMS OF A MODERN FORMULATION OF CLASSICAL MECHANICS
Authors: KERDCHAROEN T LIEDL KR RODE BM
Citation: T. Kerdcharoen et al., BIDIRECTIONAL MOLECULAR-DYNAMICS - INTERPRETATION IN TERMS OF A MODERN FORMULATION OF CLASSICAL MECHANICS, Journal of computational chemistry, 17(13), 1996, pp. 1564-1570
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