title: Estimation of Solvation Entropy and Enthalpy via Analysis of Water Oxygen-Hydrogen Correlations.
abstract: A statistical-mechanical framework for estimation of solvation entropies and enthalpies is proposed, which is based on the analysis of water as a mixture of correlated water oxygens and water hydrogens. Entropic contributions of increasing order are cast in terms of a Mutual Information Expansion that is evaluated to pairwise interactions. In turn, the enthalpy is computed directly from a distance-based hydrogen bonding energy algorithm. The resulting expressions are employed for grid-based analyses of Molecular Dynamics simulations. In this first assessment of the methodology, we obtained global estimates of the excess entropy and enthalpy of water that are in good agreement with experiment and examined the method's ability to enable detailed elucidation of solvation thermodynamic structures, which can provide valuable knowledge toward molecular design.
authors.affiliation: Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research , 100 Technology Square, Cambridge, Massachusetts 02139, United States.
authors.forename: Camilo
authors.initials: C
authors.lastname: Velez-Vega
authors.affiliation: Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research , 100 Technology Square, Cambridge, Massachusetts 02139, United States.
authors.forename: Daniel J J
authors.initials: DJ
authors.lastname: McKay
authors.affiliation: Department of Chemistry, Lehman College, The City University of New York , 250 Bedford Park Boulevard West, Bronx, New York 10468, United States.|Ph.D. Program in Chemistry, The Graduate Center of the City University of New York , New York, New York 10016, United States.
authors.forename: Tom
authors.initials: T
authors.lastname: Kurtzman
authors.affiliation: Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research , 100 Technology Square, Cambridge, Massachusetts 02139, United States.
authors.forename: Vibhas
authors.initials: V
authors.lastname: Aravamuthan
authors.affiliation: Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research , 100 Technology Square, Cambridge, Massachusetts 02139, United States.
authors.forename: Robert A
authors.initials: RA
authors.lastname: Pearlstein
authors.affiliation: Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institutes for BioMedical Research , 100 Technology Square, Cambridge, Massachusetts 02139, United States.
authors.forename: José S
authors.initials: JS
authors.lastname: Duca
mesh_terms: D019277:Entropy; D006859:Hydrogen / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010100:Oxygen / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D012997:Solvents; D014867:Water; D006859:Hydrogen; D010100:Oxygen