Computational Studies of Molecular Recognition from Alkane Dimers to Protein-Ligand Complexes
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Jonathan W. Essex | William L. Jorgensen | Julian Tirado-Rives | Daniel L. Severance | James F. Blake | Erin M. Duffy | W. L. Jorgensen | J. Blake | J. Tirado-Rives | J. Essex | E. Duffy | D. Severance | Nora A. McDonald | N. McDonald
[1] W. L. Jorgensen,et al. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids , 1996 .
[2] William L. Jorgensen,et al. Energy component analysis for dilute aqueous solutions of lithium(1+), sodium(1+), fluoride(1-), and chloride(1-) ions , 1984 .
[3] R. Ornstein,et al. Binding free energy calculations for P450cam-substrate complexes. , 1996, Protein engineering.
[4] P. Kebarle,et al. Ion Thermochemistry and Solvation From Gas Phase Ion Equilibria , 1977 .
[5] William L. Jorgensen,et al. Relative partition coefficients for organic solutes from fluid simulations , 1990 .
[6] W. L. Jorgensen,et al. AN EXTENDED LINEAR RESPONSE METHOD FOR DETERMINING FREE ENERGIES OF HYDRATION , 1995 .
[7] W. L. Jorgensen,et al. Structure and Binding for Complexes of Rebek's Acridine Diacid with Pyrazine, Quinoxaline, and Pyridine from Monte Carlo Simulations with an All-Atom Force Field , 1994 .
[8] William L. Jorgensen,et al. Monte Carlo vs Molecular Dynamics for Conformational Sampling , 1996 .
[9] D L Nelson,et al. Electronic effects in the interaction of para-substituted benzamidines with trypsin: the involvement of the pi-electronic density at the central atom of the substituent in binding. , 1977, Journal of the American Chemical Society.
[10] S. Krikorian. Determination of dimerization constants of cis- and trans-configured secondary amides using near-infrared spectrometry , 1982 .
[11] Peter A. Kollman,et al. FREE ENERGY CALCULATIONS : APPLICATIONS TO CHEMICAL AND BIOCHEMICAL PHENOMENA , 1993 .
[12] J. Aqvist,et al. A new method for predicting binding affinity in computer-aided drug design. , 1994, Protein engineering.
[13] J. Rebek. Molecular recognition and biophysical organic chemistry , 1990 .
[14] I. M. Klotz,et al. Hydrogen Bonds between Model Peptide Groups in Solution , 1962 .
[15] R. Huber,et al. The Geometry of the Reactive Site and of the Peptide Groups in Trypsin, Trypsinogen and its Complexes with Inhibitors , 1983 .
[16] W. L. Jorgensen,et al. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. , 1988, Journal of the American Chemical Society.
[17] T. Hansson,et al. Estimation of binding free energies for HIV proteinase inhibitors by molecular dynamics simulations. , 1995, Protein engineering.
[18] William L. Jorgensen. Interactions between amides in solution and the thermodynamics of weak binding , 1989 .
[19] W. L. Jorgensen,et al. Modeling the complexation of substituted benzenes by a cyclophane host in water. , 1993, Proceedings of the National Academy of Sciences of the United States of America.
[20] W. L. Jorgensen,et al. Comparison of simple potential functions for simulating liquid water , 1983 .
[21] Sherry L. Mowbray,et al. Sugar Recognition by a Glucose/Galactose Receptor , 1995, The Journal of Biological Chemistry.
[22] William L. Jorgensen,et al. Aromatic-aromatic interactions: free energy profiles for the benzene dimer in water, chloroform, and liquid benzene , 1990 .
[23] Terry P. Lybrand,et al. Hydration of chloride and bromide anions: determination of relative free energy by computer simulation , 1985 .
[24] Jan B. F. N. Engberts,et al. Hydrophobic Effects. Opinions and Facts , 1993 .
[25] J. J. Wendoloski,et al. Crystallographic and thermodynamic comparison of natural and synthetic ligands bound to streptavidin , 1992 .
[26] D. Reinhoudt,et al. Urea-derivatized p-tert-butylcalix[4]arenes: neutral ligands for selective anion complexation , 1994 .