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Generation of Receptor Structural Ensembles for Virtual Screening Using Binding Site Shape Analysis and Clustering.
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- Chemical Biology & Drug Design, 2012, v. 80, n. 2, p. 182, doi. 10.1111/j.1747-0285.2012.01396.x
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- Article
Computer simulation of the solvent structure around biological macromolecules.
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- Nature, 1978, v. 272, n. 5650, p. 222, doi. 10.1038/272222a0
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- Article
Sequence and structural analysis of cellular retinoic acid-binding proteins reveals a network of conserved hydrophobic interactions.
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- Proteins, 2004, v. 54, n. 2, p. 179
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- Article
The Structure, Energy, Entropy, and Dynamics of Peptide Crystals<sup> a</sup>.
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- Annals of the New York Academy of Sciences, 1986, v. 482, n. 1, p. 145, doi. 10.1111/j.1749-6632.1986.tb20946.x
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- Article
Molecular Dynamics and Minimum Energy Conformations of GnRH and Analogs: A Methodology for Computer-aided Drug Design<sup>a</sup>.
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- Annals of the New York Academy of Sciences, 1985, v. 439, n. 1, p. 81, doi. 10.1111/j.1749-6632.1985.tb25790.x
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- Article
Derivation of class II force fields. VI. Carbohydrate compounds and anomeric effects.
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- Biopolymers, 1998, v. 45, n. 6, p. 435, doi. 10.1002/(SICI)1097-0282(199805)45:6<435::AID-BIP3>3.0.CO;2-Q
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- Article
Conformational analysis of endothelin-1: Effects of solvation free energy.
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- Biopolymers, 1995, v. 36, n. 3, p. 283, doi. 10.1002/bip.360360304
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- Article
Computer simulation of the free energy of peptides with the local states method: Analogues of gonadotropin releasing hormone in the random coil and stable states.
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- Biopolymers, 1994, v. 34, n. 7, p. 815, doi. 10.1002/bip.360340703
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- Article
Computer simulation of the conformational properties of retro-inverso peptides. II. Ab initio study, spatial electron distribution, and population analysis of N-formylglycine methylamide, N-formyl N′-acetyldiaminomethane, and N-methylmalonamide.
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- Biopolymers, 1983, v. 22, n. 8, p. 1901, doi. 10.1002/bip.360220807
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Computer simulation of the conformational properties of retro-inverso peptides. I. Empirical force field calculations of rigid and flexible geometries of N-acetylglycine- N′- methylamide, bis(acetamido) methane, and N, N′- dimethylmalonamide and their corresponding C
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- Biopolymers, 1983, v. 22, n. 8, p. 1885, doi. 10.1002/bip.360220806
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- Article
Monte carlo simulations of peptide solvation.
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- Biopolymers, 1983, v. 22, n. 1, p. 27, doi. 10.1002/bip.360220106
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- Article
Monte carlo simulation of the solvent structure in crystals of a hydrated cyclic peptide.
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- Biopolymers, 1980, v. 19, n. 2, p. 395, doi. 10.1002/bip.1980.360190214
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- Article
Changes in the electron density of the cofactor NADPH on binding to E. coli dihydrofolate reductase.
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- Proteins, 1991, v. 11, n. 4, p. 263, doi. 10.1002/prot.340110405
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The electrostatic potential of Escherichia coli dihydrofolate reductase.
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- Proteins, 1991, v. 11, n. 1, p. 1, doi. 10.1002/prot.340110102
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- Article
Electron redistribution on binding of a substrate to an enzyme: Folate and dihydrofolate reductase.
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- Proteins, 1991, v. 9, n. 3, p. 217, doi. 10.1002/prot.340090307
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Predicted three-dimensional structure of the protease inhibitor domain of the Alzheimer's disease β-amyloid precursor.
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- Proteins, 1991, v. 9, n. 1, p. 1, doi. 10.1002/prot.340090102
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- Article
Design of biologically active, conformationally constrained GnRH antagonists.
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- Proteins, 1990, v. 8, n. 4, p. 295, doi. 10.1002/prot.340080403
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Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system.
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- Proteins, 1988, v. 4, n. 1, p. 31, doi. 10.1002/prot.340040106
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- Article
Spatial electron distribution and population analysis of amides, carboxylic acid, and peptides, and their relation to empirical potential functions.
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- Biopolymers, 1976, v. 15, n. 6, p. 1167, doi. 10.1002/bip.1976.360150612
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- Article
Force field development phase II: Relaxation of physics-based criteria... or inclusion of more rigorous physics into the representation of molecular energetics.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 2, p. 205, doi. 10.1007/s10822-018-0134-x
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Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 2, p. 133, doi. 10.1007/s10822-018-0111-4
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Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds.
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- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1782, doi. 10.1002/jcc.1131
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Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds.
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- Journal of Computational Chemistry, 1998, v. 19, n. 4, p. 430, doi. 10.1002/(SICI)1096-987X(199803)19:4<430::AID-JCC5>3.0.CO;2-T
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A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment.
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- Journal of Computational Chemistry, 1997, v. 18, n. 13, p. 1609, doi. 10.1002/(SICI)1096-987X(199710)18:13<1609::AID-JCC4>3.0.CO;2-V
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Force field studies of cholesterol and cholesteryl acetate crystals and cholesterol-cholesterol intermolecular interactions.
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- Journal of Computational Chemistry, 1995, v. 16, n. 7, p. 883, doi. 10.1002/jcc.540160706
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Geometry-dependent atomic charges: Methodology and application to alkanes, aldehydes, ketones, and amides.
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- Journal of Computational Chemistry, 1995, v. 16, n. 2, p. 154, doi. 10.1002/jcc.540160204
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Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules.
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- Journal of Computational Chemistry, 1994, v. 15, n. 2, p. 162, doi. 10.1002/jcc.540150207
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On the functional representation of bond energy functions.
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- Journal of Computational Chemistry, 1994, v. 15, n. 9, p. 919, doi. 10.1002/jcc.540150902
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Simulations of lipid crystals: Characterization of potential energy functions and parameters for lecithin molecules.
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- Journal of Computational Chemistry, 1991, v. 12, n. 8, p. 1033, doi. 10.1002/jcc.540120816
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A novel decomposition of torsional potentials into pairwise interactions: A study of energy second derivatives.
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- Journal of Computational Chemistry, 1990, v. 11, n. 10, p. 1234, doi. 10.1002/jcc.540111015
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- Article
CURRENT STATUS OF THE WATER-STRUCTURE PROBLEM; APPLICATION TO PROTEINS*.
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- Annals of the New York Academy of Sciences, 1973, v. 204, n. 1, p. 51, doi. 10.1111/j.1749-6632.1973.tb30771.x
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- Article