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Results: 1-14 |
Results: 14
MC(JBW) - SIMPLE BUT SMART MONTE-CARLO ALGORITHM FOR FREE-ENERGY SIMULATIONS OF MULTICONFORMATIONAL MOLECULES
Authors: SENDEROWITZ H STILL WC
Citation: H. Senderowitz et Wc. Still, MC(JBW) - SIMPLE BUT SMART MONTE-CARLO ALGORITHM FOR FREE-ENERGY SIMULATIONS OF MULTICONFORMATIONAL MOLECULES, Journal of computational chemistry, 19(15), 1998, pp. 1736-1745
SAMPLING POTENTIAL-ENERGY SURFACE OF GLYCYL GLYCINE PEPTIDE - COMPARISON OF METROPOLIS MONTE-CARLO AND STOCHASTIC DYNAMICS
Authors: SENDEROWITZ H STILL WC
Citation: H. Senderowitz et Wc. Still, SAMPLING POTENTIAL-ENERGY SURFACE OF GLYCYL GLYCINE PEPTIDE - COMPARISON OF METROPOLIS MONTE-CARLO AND STOCHASTIC DYNAMICS, Journal of computational chemistry, 19(11), 1998, pp. 1294-1299
ANOMERIC FREE-ENERGY OF D-MANNOSE IN WATER - A COMPARISON OF FREE-ENERGY PERTURBATION, POTENTIAL OF MEAN FORCE, AND MC(JBW) SD SIMULATIONS/
Authors: SENDEROWITZ H STILL WC
Citation: H. Senderowitz et Wc. Still, ANOMERIC FREE-ENERGY OF D-MANNOSE IN WATER - A COMPARISON OF FREE-ENERGY PERTURBATION, POTENTIAL OF MEAN FORCE, AND MC(JBW) SD SIMULATIONS/, JOURNAL OF PHYSICAL CHEMISTRY B, 101(8), 1997, pp. 1409-1412
STERIC AND STEREOELECTRONIC EFFECTS IN SATURATED HETEROCYCLES .1. SMALL MOLECULAR FRAGMENT CONSTITUENTS - THEORY VS EXPERIMENT
Authors: SENDEROWITZ H FUCHS B
Citation: H. Senderowitz et B. Fuchs, STERIC AND STEREOELECTRONIC EFFECTS IN SATURATED HETEROCYCLES .1. SMALL MOLECULAR FRAGMENT CONSTITUENTS - THEORY VS EXPERIMENT, Journal of molecular structure. Theochem, 395, 1997, pp. 123-155
A QUANTUM MECHANICALLY DERIVED ALL-ATOM FORCE-FIELD FOR PYRANOSE OLIGOSACCHARIDES - AMBER PARAMETERS AND FREE-ENERGY SIMULATIONS
Authors: SENDEROWITZ H STILL WC
Citation: H. Senderowitz et Wc. Still, A QUANTUM MECHANICALLY DERIVED ALL-ATOM FORCE-FIELD FOR PYRANOSE OLIGOSACCHARIDES - AMBER PARAMETERS AND FREE-ENERGY SIMULATIONS, Journal of organic chemistry, 62(5), 1997, pp. 1427-1438
A PRACTICAL METHOD FOR CALCULATING RELATIVE FREE-ENERGIES OF BINDING - CHIRAL RECOGNITION OF PEPTIDIC AMMONIUM-IONS BY SYNTHETIC IONOPHORES
Authors: SENDEROWITZ H MCDONALD DQ STILL WC
Citation: H. Senderowitz et al., A PRACTICAL METHOD FOR CALCULATING RELATIVE FREE-ENERGIES OF BINDING - CHIRAL RECOGNITION OF PEPTIDIC AMMONIUM-IONS BY SYNTHETIC IONOPHORES, Journal of organic chemistry, 62(26), 1997, pp. 9123-9127
EXPERIMENTAL-DETERMINATION OF THE ACTIVATION PARAMETERS AND STEREOSELECTIVITIES OF THE INTRAMOLECULAR DIELS-ALDER REACTIONS OF 1,3,8-NONATRIENE, 1,3,9-DECATRIENE, AND 1,3,10-UNDECATRIENE AND TRANSITION-STATE MODELING WITH THE MONTE CARLO-JUMPING BETWEEN WELLS MOLECULAR DYNAMICS METHOD/
Authors: DIEDRICH MK KLARNER FG BENO BR HOUK KN SENDEROWITZ H STILL WC
Citation: Mk. Diedrich et al., EXPERIMENTAL-DETERMINATION OF THE ACTIVATION PARAMETERS AND STEREOSELECTIVITIES OF THE INTRAMOLECULAR DIELS-ALDER REACTIONS OF 1,3,8-NONATRIENE, 1,3,9-DECATRIENE, AND 1,3,10-UNDECATRIENE AND TRANSITION-STATE MODELING WITH THE MONTE CARLO-JUMPING BETWEEN WELLS MOLECULAR DYNAMICS METHOD/, Journal of the American Chemical Society, 119(43), 1997, pp. 10255-10259
RELATIVE STABILITIES AND CONFORMATIONAL RING INVERSION POTENTIALS IN HETEROCYCLIC DECALIN SYSTEMS AND STEREOELECTRONIC IMPLICATIONS
Authors: GOLENDER L SENDEROWITZ H FUCHS B
Citation: L. Golender et al., RELATIVE STABILITIES AND CONFORMATIONAL RING INVERSION POTENTIALS IN HETEROCYCLIC DECALIN SYSTEMS AND STEREOELECTRONIC IMPLICATIONS, Journal of molecular structure. Theochem, 370(2-3), 1996, pp. 221-236
CARBOHYDRATES - UNITED ATOM AMBER-ASTERISK PARAMETERIZATION OF PYRANOSES AND SIMULATIONS YIELDING ANOMERIC FREE-ENERGIES
Authors: SENDEROWITZ H PARISH C STILL WC
Citation: H. Senderowitz et al., CARBOHYDRATES - UNITED ATOM AMBER-ASTERISK PARAMETERIZATION OF PYRANOSES AND SIMULATIONS YIELDING ANOMERIC FREE-ENERGIES, Journal of the American Chemical Society, 118(8), 1996, pp. 2078-2086
CARBOHYDRATES - UNITED ATOM AMBER-ASTERISK PARAMETERIZATION OF PYRANOSES AND SIMULATIONS YIELDING ANOMERIC FREE-ENERGIES (VOL 118, PG 2078,1996)
Authors: SENDEROWITZ H PARISH C STILL WC
Citation: H. Senderowitz et al., CARBOHYDRATES - UNITED ATOM AMBER-ASTERISK PARAMETERIZATION OF PYRANOSES AND SIMULATIONS YIELDING ANOMERIC FREE-ENERGIES (VOL 118, PG 2078,1996), Journal of the American Chemical Society, 118(37), 1996, pp. 8985-8985
A SMART MONTE-CARLO TECHNIQUE FOR FREE-ENERGY SIMULATIONS OF MULTICONFORMATIONAL MOLECULES, DIRECT CALCULATIONS OF THE CONFORMATIONAL POPULATIONS OF ORGANIC-MOLECULES
Authors: SENDEROWITZ H GUARNIERI F STILL WC
Citation: H. Senderowitz et al., A SMART MONTE-CARLO TECHNIQUE FOR FREE-ENERGY SIMULATIONS OF MULTICONFORMATIONAL MOLECULES, DIRECT CALCULATIONS OF THE CONFORMATIONAL POPULATIONS OF ORGANIC-MOLECULES, Journal of the American Chemical Society, 117(31), 1995, pp. 8211-8219
STRUCTURE AND CONFORMATION OF HETEROCYCLES .25. NEW SUPRAMOLECULAR HOST SYSTEMS .1. A STRUCTURAL AND CONFORMATIONAL STUDY OF THE 1,3,5,7-TETRAOXADECALIN CORE SYSTEM
Authors: SENDEROWITZ H LINDEN A GOLENDER L ABRAMSON S FUCHS B
Citation: H. Senderowitz et al., STRUCTURE AND CONFORMATION OF HETEROCYCLES .25. NEW SUPRAMOLECULAR HOST SYSTEMS .1. A STRUCTURAL AND CONFORMATIONAL STUDY OF THE 1,3,5,7-TETRAOXADECALIN CORE SYSTEM, Tetrahedron, 50(32), 1994, pp. 9691-9706
NEW SUPRAMOLECULAR HOST SYSTEMS .2. 1,3,5,7-TETRAOXADECALIN, 1,2-DIMETHOXYETHANE AND THE GAUCHE EFFECT REAPPRAISED - THEORY VS EXPERIMENT
Authors: SENDEROWITZ H GOLENDER L FUCHS B
Citation: H. Senderowitz et al., NEW SUPRAMOLECULAR HOST SYSTEMS .2. 1,3,5,7-TETRAOXADECALIN, 1,2-DIMETHOXYETHANE AND THE GAUCHE EFFECT REAPPRAISED - THEORY VS EXPERIMENT, Tetrahedron, 50(32), 1994, pp. 9707-9728
COMPUTATION OF O-C-F AND N-C-F SYSTEMS - ABINITIO CALCULATIONS AND A MM2 PARAMETERIZATION STUDY - THEORY VS EXPERIMENT
Authors: SENDEROWITZ H APED P FUCHS B
Citation: H. Senderowitz et al., COMPUTATION OF O-C-F AND N-C-F SYSTEMS - ABINITIO CALCULATIONS AND A MM2 PARAMETERIZATION STUDY - THEORY VS EXPERIMENT, Tetrahedron, 49(18), 1993, pp. 3879-3898
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