Modeling Solvent Environments (PDF)

BIOMOLECULAR SOLVATION IN THEORY AND EXPERIMENT Introduction Theoretical Views of Solvation Computer Simulation Methods in the Study of Solvation Experimental Methods in the Study of Solvation Hydration of Proteins Hydration of Nucleic Acids Non-Aqueous Solvation Summary MODEL-FREE ?SOLVENT MODELING? IN CHEMISTRY AND BIOCHEMISTRY BASED ON THE STATISTICAL MECHANICS OF LIQUIDS Introduction Outline of the RISM and 3D-RISM Theories Partial Molar Volume of Proteins Detecting Water Molecules Trapped Inside Protein Selective Ion Binding by Protein Water Molecules Identified as a Substrate for Enzymatic hydrolysis of Cellulose CO Escape Pathway in Myoglobin Perspective DEVELOPING FORCE FIELDS FROM THE MICROSCOPIC STRUCTURE OF SOLUTIONS: THE KIRKWOOD-BUFF APPROACH Introduction Biomolecular Force Fields Examples of Problems with Current Force Fields Kirkwood-Buff Theory Applications of Kirkwood-Buff Theory The General KBFF Approach Technical Aspects of the KBFF Approach Results for Urea and Water Binary Solutions Preferential Interactions of Urea Conclusions and Future Directions OSMOLYTE INFLUENCE ON PROTEIN STABILITY: PERSPECTIVES OF THEORY AND EXPERIMENT Introduction Denaturing Osmolytes Protecting Osmolytes Mixed Osmolytes Conclusions MODELING AQUEOUS SOLVENT EFFECTS THROUGH LOCAL PROPERTIES OF WATER The Role of Water and Cosolutes on Macromolecular Thermodynamics Forces Induced by Water in Aqueous Solutions Continuum Representation of Water Modeling Water Effects on Proteins and Nucleic Acids CONTINUUM ELECTROSTATICS SOLVENT MODELING WITH THE GENERALIZED BORN MODEL Introduction: The Implicit Solvent Framework The Generalized Born Model Applications of the GB Model Some Practical Considerations Limitations of the GB Model Conclusions and Outlook IMPLICIT SOLVENT FORCE-FIELD OPTIMIZATION Introduction Theoretical Foundations of Implicit Solvent Optimization of Implicit Solvent Force Fields Concluding Remarks and Outlook MODELING PROTEIN SOLUBILITY IN IMPLICIT SOLVENT

Michael Feig is Professor of Biochemistry & Molecular Biology and Chemistry at Michigan State University. His academic training began with a degree in physics from the Technical University of Berlin and continued with studies of computational chemistry at the University of Houston and at The Scripps Research Institute in San Diego, California. Prof. Feig has authored over 50 publications, most related to the solvation of biomolecules. He has recently been awarded an Alfred P. Sloan fellowship and won awards from the American Chemical Society and Sigma Xi.

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