A carbohydrate force field for amber and its application to the study of saccharide to surface adsorption
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[1] W. F. Gunsteren,et al. The role of computer simulation techniques in protein engineering , 1988 .
[2] Kenneth M. Merz,et al. Gas-phase and solution-phase potential energy surfaces for CO2 + nH2O (n = 1,2) , 1990 .
[3] Mel Rosenberg,et al. Microbial cell surface hydrophobicity , 1990 .
[4] John W. Brady,et al. Molecular dynamics simulations of .alpha.-D-glucose , 1986 .
[5] Warren J. Hehre,et al. AB INITIO Molecular Orbital Theory , 1986 .
[6] Professor Dr. Werner Nachtigall. Biological Mechanisms of Attachment , 1974, Springer Berlin Heidelberg.
[7] G. Bitton,et al. Adsorption of microorganisms to surfaces. , 1980 .
[8] A. D. Crowell,et al. Interaction Potentials of Simple Nonpolar Molecules with Graphite , 1961 .
[9] P. Rutter,et al. Microbial adhesion to surfaces , 1980 .
[10] John W. Brady,et al. Molecular dynamics simulations of .alpha.-D-glucose in aqueous solution , 1989 .
[11] K. Merz,et al. Conformational preferences for hydroxyl groups in substituted tetrahydropyrans , 1992 .
[12] U. Singh,et al. A NEW FORCE FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC ACIDS AND PROTEINS , 1984 .
[13] J. Brady,et al. A revised potential-energy surface for molecular mechanics studies of carbohydrates. , 1988, Carbohydrate research.
[14] W. L. Jorgensen. Free energy calculations: a breakthrough for modeling organic chemistry in solution , 1989 .
[15] H. Berendsen,et al. ALGORITHMS FOR MACROMOLECULAR DYNAMICS AND CONSTRAINT DYNAMICS , 1977 .
[16] K. Merz,et al. Analysis of a large data base of electrostatic potential derived atomic charges , 1992 .
[17] J. F. Stoddart,et al. Stereochemistry of carbohydrates , 1971 .
[18] H. A. Levy,et al. α-d-Glucose: further refinement based on neutron-diffraction data , 1979 .
[19] Felix Franks,et al. Water:A Comprehensive Treatise , 1972 .
[20] P. Kollman,et al. An all atom force field for simulations of proteins and nucleic acids , 1986, Journal of computational chemistry.
[21] S. Angyal. Conformational analysis in carbohydrate chemistry. I. Conformational free energies. The conformations and α : β ratios of aldopyranoses in aqueous solution , 1968 .
[22] Donald G. Truhlar,et al. Quantum Chemical Conformational Analysis of Glucose in Aqueous Solution , 1993 .
[23] H. Berendsen,et al. COMPUTER-SIMULATION OF MOLECULAR-DYNAMICS - METHODOLOGY, APPLICATIONS, AND PERSPECTIVES IN CHEMISTRY , 1990 .
[24] M Mezei,et al. Free Energy Simulations a , 1986, Annals of the New York Academy of Sciences.
[25] J. Brady. Molecular dynamics simulations of β-d-glucopyranose , 1987 .
[26] Kenneth M. Merz,et al. Study of hydrogen bonding interactions relevant to biomolecular structure and function , 1992 .
[27] H. A. Levy,et al. α-D-Glucose: Precise Determination of Crystal and Molecular Structure by Neutron-Diffraction Analysis , 1965, Science.
[28] Igor Tvaroŝka,et al. Anomeric and Exo-Anomeric Effects in Carbohydrate Chemistry , 1989 .
[29] F. Franks. Physical chemistry of small carbohydrates - equilibrium solution properties , 1987 .
[30] Bruce Tidor,et al. Solvent effect on the anomeric equilibrium in D-glucose: a free energy simulation analysis , 1991 .
[31] R. Manly. Adhesion in biological systems. , 1967, Science.
[32] M. Karplus,et al. Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics , 1988 .
[33] W. L. Jorgensen,et al. Free energy profiles for sodium cation adsorption on a metal electrode , 1992 .
[34] William L. Jorgensen,et al. Molecular dynamics of proteins with the OPLS potential functions. Simulation of the third domain of silver pheasant ovomucoid in water , 1990 .
[35] J. Valleau,et al. Water‐like particles at surfaces. II. In a double layer and at a metallic surface , 1987 .
[36] J. Mccammon,et al. Dynamics of Proteins and Nucleic Acids , 2018 .
[37] Peter A. Kollman,et al. Computer modeling of the interactions of complex molecules , 1990 .
[38] J. Valleau,et al. Water‐like particles at surfaces. I. The uncharged, unpolarized surface , 1987 .
[39] Kenneth M. Merz,et al. A force field for monosaccharides and (1 → 4) linked polysaccharides , 1994, J. Comput. Chem..
[40] J. Banavar,et al. Computer Simulation of Liquids , 1988 .
[41] D. Beveridge,et al. Free energy via molecular simulation: applications to chemical and biomolecular systems. , 1989, Annual review of biophysics and biophysical chemistry.