Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.

Keywords

Solvation, Citation, Computer science, Library science, Chemistry

References

• New trends in Kramers' reaction rate theoryT. Bérces — 1996
• S. I. Pekar: Untersuchungen uber die Elektronentheorid der Kristalle, akademic-verlag. Berlin. 1954. 184頁.次郎 山下 — 1956
• Quantitative treatments of solute/solvent interactionsPeter Politzer, Jane S. Murray — 1994
• Modern density functional theory: a tool for chemistryJ. Seminario, P. Politzer — 1995
• Theory of chemical reaction dynamicsMarcel D. Baer — 1985
• Computational Thermochemistry: Prediction and Estimation of Molecular ThermodynamicsKarl K. Irikura, D. J. Frurip — 1998
• New theoretical concepts for understanding organic reactionsJorge Beltrán, I. G. Csizmadia — 1989
• The Tautomerism of heterocyclesJosé Elguero — 1976
• Molecular orbital calculations for biological systemsA. Sapse — 1998
• Theoretical and computational approaches to interface phenomenaHarrell Sellers, Joseph T. Golab — 1994
• New Trends in Kramers’ Reaction Rate TheoryPeter Talkner, Peter Hänggi — 1995
• Solvents and Solvent Effects in Organic ChemistryC. L. Reichardt — 1988
• Domain-Based Parallelism and Problem Decomposition Methods in Computational Science and EngineeringDavid E. Keyes, Saad, Yousef, Donald G. Truhlar — 1995
• Investigation of Rates and Mechanisms of ReactionsJ. C. Balaceanu, S. L. Friess, Edward S. Lewis — 1974
• Computer Modeling of Chemical Reactions in Enzymes and SolutionsArieh Warshel — 1991
• J. Mol. Struct. (Theochem)Ranbir Singh, Bimalendu Deb — 1996
• The Theory of Rate ProcessesMichael Polanyi — 1942
• Advances in Electrochemistry and Electrochemical EngineeringPaul Delahay, Ashok K. Vijh — 1964
• AB INITIO Molecular Orbital TheoryWarren J. Hehre — 1986
• Neutral and Alkaline Hydrolyses of Model β-Lactam Antibiotics. An ab Initio Study of Water CatalysisJesús Pitarch, Manuel F. Ruiz‐López, Estanislao Silla — 1998

Cited by

• Redox potential of the Rieske iron-sulfur protein quantum-chemical and electrostatic study.Andrey M. Kuznetsov, Ekaterina М. Zueva, Alexey N. Masliy — 2010
• Computational and experimental studies of protein kinase-inhibitor interactionsShun Zhu — 2011
• Statistical potentials for fold assessmentEzio Santagata, Davide Dalmazzo, Lucia Tsantilis — 2002
• Quantum chemical studies of the catalytic mechanism of N-terminal nucleophile hydrolase宮川 洋介, 平野 裕志, 丸山 正夫 — 2007
• First-principles prediction of nucleophilicity parameters for pi nucleophiles: implications for mechanistic origin of Mayr's equation.Chen Wang, Yao Fu, Qingxiang Guo — 2010
• Simulation of solution phase electron transfer in a compact donor-acceptor dyad.Jesús Rafael Vallenas Gaona — 2011
• Spectral shifts of the n → π* and π → π* transitions of uracil based on a modified form of solvent reorganization energy.Myoung soon Kim, 이가현 — 2012
• Structural adaptations of proteins to different biological membranesDouglas Kirby, Peter C. Scales — 2013
• Ionic strength independence of charge distributions in solvation of biomolecules.Kazuo Kamigaki — 2014
• Benchmarking Continuum Solvent Models for Keto-Enol Tautomerizations.力 佐野, 稔 江崎, 和明 島田 — 2015
• Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)(2+) Core Revisited.Judith Renyi, Dennis R. Lubeck — 2011
• A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson-Boltzmann electrostatics.Charles W. Seefeldt — 2015
• QM/QM' Direct Molecular Dynamics of Water-Accelerated Diels-Alder Reaction.Surya Monro — 2016
• Explicit Solvent Hydration Benchmark for Proteins with Application to the PBSA Method.Emily Raush — 2017
• Etude des propriétés de transport du CO2 et de l'éthanol en solution hydroalcoolique par dynamique moléculaire classique : Application aux vins de Champagne.Alexandre Perret — 2014
• A Toy Model of Chemical Reaction NetworksGil Benkö — 2002
• Solvent induced shifts of electronic spectra IV. Computational study on PRODAN fluorescence and implications to the excited state structure.Snezhana M. Bakalova, José Kaneti — 2009
• Exploration of the chemical and biological processes through molecular dynamics simulation and block -localized wavefunction methodYu‐Chun Lin — 2008
• Variational transition-state theory and multidimensional tunneling for simple and complex reactions in the gas phase, solids, liquids, and enzymesAmnon Kohen, Hans‐Heinrich Limbach — 2005
• Interaction of Quercetin with Highly Dispersed Silica in Aqueous SuspensionsO. Kazakova, В.М. Гунько, N. A. Lipkovskaya — 2002

Related papers

• ИСПОЛЬЗОВAНИЕ ПОТЕНЦИAЛA СОЦИAЛЬНЫХ ПAРТНЕРОВ В ПОДГОТОВКЕ БУДУЩИХ ПЕДAГОГОВБ.Б. Атaбекова — 2024
• DETERMINING QUALITY REQUIREMENTS AT THE UNIVERSITIES TO IMPROVE THE QUALITY OF EDUCATIONNor Hanim Mustafa, Dinmukhamed Kelesbayev, Zh.D. Alibekova — 2018
• Extended solvent-contact model for protein solvation: test cases for dipeptides.Hwanho Choi, Hongsuk Kang, Hwangseo Park — 2013
• SOLVATION FREE ENERY OF THIENO [3, 2 - b] PYRIMIDINE ANALOGS COMPRISING INTERMOLECULAR SOLVATION AND INTRAMOLECULAR SELF-SOLVATIONVelliyur Kanniappan Gopalakrishnan, Kandikere Ramaiah Prabhu, Manoj Kumar Mahto — 2014
• Internal solvation effects on the conformation of acyclicsRobert A. Auerbach, Charles A. Kingsbury — 1971
• Ionic Solvation in Aqueous and Nonaqueous SolutionsHitoshi Ohtaki — 2001
• Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy.Xin Xin, Xiao Niu, Wanqi Liu — 2020