Modeling Solvent Environments

BIOMOLECULAR SOLVATION IN THEORY AND EXPERIMENTIntroductionTheoretical Views of SolvationComputer Simulation Methods in the Study of SolvationExperimental Methods in the Study of SolvationHydration of ProteinsHydration of Nucleic AcidsNon-Aqueous SolvationSummaryMODEL-FREE "SOLVENT MODELING" IN CHEMISTRY AND BIOCHEMISTRY BASED ON THE STATISTICAL MECHANICS OF LIQUIDSIntroductionOutline of the RISM and 3D-RISM TheoriesPartial Molar Volume of ProteinsDetecting Water Molecules Trapped Inside ProteinSelective Ion Binding by ProteinWater Molecules Identified as a Substrate for Enzymatic hydrolysis of CelluloseCO Escape Pathway in MyoglobinPerspectiveDEVELOPING FORCE FIELDS FROM THE MICROSCOPIC STRUCTURE OF SOLUTIONS: THE KIRKWOOD-BUFF APPROACHIntroductionBiomolecular Force FieldsExamples of Problems with Current Force FieldsKirkwood-Buff TheoryApplications of Kirkwood-Buff TheoryThe General KBFF ApproachTechnical Aspects of the KBFF ApproachResults for Urea and Water Binary SolutionsPreferential Interactions of UreaConclusions and Future DirectionsOSMOLYTE INFLUENCE ON PROTEIN STABILITY: PERSPECTIVES OF THEORY AND EXPERIMENTIntroductionDenaturing OsmolytesProtecting OsmolytesMixed OsmolytesConclusionsMODELING AQUEOUS SOLVENT EFFECTS THROUGH LOCAL PROPERTIES OF WATERThe Role of Water and Cosolutes on Macromolecular ThermodynamicsForces Induced by Water in Aqueous SolutionsContinuum Representation of WaterModeling Water Effects on Proteins and Nucleic AcidsCONTINUUM ELECTROSTATICS SOLVENT MODELING WITH THE GENERALIZED BORN MODELIntroduction: The Implicit Solvent FrameworkThe Generalized Born ModelApplications of the GB ModelSome Practical ConsiderationsLimitations of the GB ModelConclusions and OutlookIMPLICIT SOLVENT FORCE-FIELD OPTIMIZATIONIntroductionTheoretical Foundations of Implicit SolventOptimization of Implicit Solvent Force FieldsConcluding Remarks and OutlookMODELING PROTEIN SOLUBILITY IN IMPLICIT SOLVENTIntroductionThe ModelsApplicationsSummary and OutlookFAST

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.