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Иш: Rational design of ion force fields based on thermodynamic solvation properties

The missing term in effective pair potentials
Herman J. C. Berendsen, J. Raúl Grigera, Tjerk P. Straatsma
Мақола198728 иқтибос
ABI
Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems
Tom Darden, Darrin M. York, Lee G. Pedersen
Мақола199316 иқтибос
ABI
Comparison of simple potential functions for simulating liquid water
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura +2
Мақола198312 иқтибос
ABI
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen
Мақола19779 иқтибос
ABI
AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules
David A. Pearlman, David A. Case, James W. Caldwell +6
Мақола19955 иқтибос
ABI
Force Fields for Protein Simulations
Jay W. Ponder, David A. Case
Шарҳ мақола20035 иқтибос
ABI
The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data
Michael Tissandier, Kenneth A. Cowen, Wan Yong Feng +5
Мақола19984 иқтибос
ABI
Interaction Models for Water in Relation to Protein Hydration
Herman J. C. Berendsen, J. Postma, W. F. van Gunsteren +1
Боб19813 иқтибос
ABI
Free Energy of Ionic Hydration
Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcı́a
Мақола19963 иқтибос
ABI
Ion-Specific Coalescence of Bubbles in Mixed Electrolyte Solutions
Christine L. Henry, Casuarina N. Dalton, Lehoa Scruton +1
Мақола20063 иқтибос
ABI
Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: An assessment of simulation methodology and force field performance and transferability
Gregory L. Warren, Sandeep Patel
Мақола20073 иқтибос
ABI
Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces
Tsun-Mei Chang, Liem X. Dang
Шарҳ мақола20052 иқтибос
ABI
Specific Ion Adsorption at Hydrophobic Solid Surfaces
Dominik Horinek, Roland R. Netz
Мақола20072 иқтибос
ABI
Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids
Mika A. Kastenholz, Philippe H. Hünenberger
Мақола20062 иқтибос
ABI
Surface potentials of aqueous electrolyte solutions
N. L. Jarvis, M. A. Scheiman
Мақола19682 иқтибос
ABI
Computer simulations of NaCl association in polarizable water
David Eugene Smith, Liem X. Dang
Мақола19942 иқтибос
ABI
The present state of affairs with Hofmeister effects
Werner Kunz, Pierandrea Lo Nostro, Barry W. Ninham
Мақола20042 иқтибос
ABI
Specific Ion Effects at the Air/Water Interface
Pavel Jungwirth, Douglas J. Tobias
Шарҳ мақола20052 иқтибос
ABI
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton
Casey P. Kelly, Christopher J. Cramer, Donald G. Truhlar
Мақола20062 иқтибос
ABI
Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules
Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcı́a +2
Мақола19972 иқтибос
ABI
Ion-water interaction potentials derived from free energy perturbation simulations
Johan Åqvist
Мақола19902 иқтибос
ABI
Computational Alchemy
T. Straatsma
Мақола19922 иқтибос
ABI
Intermolecular Forces
Китоб19812 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI