Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching
Abstract
An efficient and accurate reference potential simulation protocol is proposed for producing ab initio quantum mechanical/molecular mechanical (AI-QM/MM) quality free energy profiles for chemical reactions in a solvent or macromolecular environment.
- Authors:
-
- Department of Chemistry and Biochemistry, University of Oklahoma, Norman, USA
- State Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China
- School of Chemistry, University of New South Wales, Sydney, Australia
- Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis, Indianapolis, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1561370
- Grant/Contract Number:
- SC0011297
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP (Print)
- Additional Journal Information:
- Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 37; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
Citation Formats
Pan, Xiaoliang, Li, Pengfei, Ho, Junming, Pu, Jingzhi, Mei, Ye, and Shao, Yihan. Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching. United Kingdom: N. p., 2019.
Web. doi:10.1039/C9CP02593F.
Pan, Xiaoliang, Li, Pengfei, Ho, Junming, Pu, Jingzhi, Mei, Ye, & Shao, Yihan. Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching. United Kingdom. https://doi.org/10.1039/C9CP02593F
Pan, Xiaoliang, Li, Pengfei, Ho, Junming, Pu, Jingzhi, Mei, Ye, and Shao, Yihan. Wed .
"Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching". United Kingdom. https://doi.org/10.1039/C9CP02593F.
@article{osti_1561370,
title = {Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching},
author = {Pan, Xiaoliang and Li, Pengfei and Ho, Junming and Pu, Jingzhi and Mei, Ye and Shao, Yihan},
abstractNote = {An efficient and accurate reference potential simulation protocol is proposed for producing ab initio quantum mechanical/molecular mechanical (AI-QM/MM) quality free energy profiles for chemical reactions in a solvent or macromolecular environment.},
doi = {10.1039/C9CP02593F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 37,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {9}
}
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https://doi.org/10.1039/C9CP02593F
https://doi.org/10.1039/C9CP02593F
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Cited by: 2 works
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Works referenced in this record:
Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbation
journal, August 2013
- Polyak, Iakov; Benighaus, Tobias; Boulanger, Eliot
- The Journal of Chemical Physics, Vol. 139, Issue 6
Identity SN2 Reactions X−+CH3X→XCH3+X− (X=F, Cl, Br, and I) in Vacuum and in Aqueous Solution: A Valence Bond Study
journal, September 2006
- Song, Lingchun; Wu, Wei; Hiberty, Philippe C.
- Chemistry - A European Journal, Vol. 12, Issue 28
Modelling enzyme reaction mechanisms, specificity and catalysis
journal, October 2005
- Mulholland, Adrian J.
- Drug Discovery Today, Vol. 10, Issue 20
Solvent Effects on Methyl Transfer Reactions. 1. The Menshutkin Reaction
journal, March 1999
- Castejon, Henry; Wiberg, Kenneth B.
- Journal of the American Chemical Society, Vol. 121, Issue 10
Computer Simulations of Enzyme Catalysis: Methods, Progress, and Insights
journal, June 2003
- Warshel, Arieh
- Annual Review of Biophysics and Biomolecular Structure, Vol. 32, Issue 1
The Menshutkin Reaction in the Gas Phase and in Aqueous Solution: A Valence Bond Study
journal, December 2007
- Su, Peifeng; Ying, Fuming; Wu, Wei
- ChemPhysChem, Vol. 8, Issue 18
Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988
- Becke, A. D.
- Physical Review A, Vol. 38, Issue 6
Mapping Free Energy Pathways for ATP Hydrolysis in the E. coli ABC Transporter HlyB by the String Method
journal, October 2018
- Zhou, Yan; Ojeda-May, Pedro; Nagaraju, Mulpuri
- Molecules, Vol. 23, Issue 10
QM/MM studies of enzymes
journal, April 2007
- Senn, Hans Martin; Thiel, Walter
- Current Opinion in Chemical Biology, Vol. 11, Issue 2
Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase
journal, April 2003
- Lee Woodcock, H.; Hodošček, Milan; Sherwood, Paul
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 109, Issue 3
Enzymatic Minimum Free Energy Path Calculations Using Swarms of Trajectories
journal, August 2014
- Sanchez-Martinez, Melchor; Field, Martin; Crehuet, Ramon
- The Journal of Physical Chemistry B, Vol. 119, Issue 3
A Proton-Shuttle Reaction Mechanism for Histone Deacetylase 8 and the Catalytic Role of Metal Ions
journal, July 2010
- Wu, Ruibo; Wang, Shenglong; Zhou, Nengjie
- Journal of the American Chemical Society, Vol. 132, Issue 27
A two-dimensional energy surface for a type II SN2 reaction in aqueous solution
journal, October 1993
- Gao, Jiali; Xia, Xinfu
- Journal of the American Chemical Society, Vol. 115, Issue 21
Investigations of α-helix↔β-sheet transition pathways in a miniprotein using the finite-temperature string method
journal, May 2014
- Ovchinnikov, Victor; Karplus, Martin
- The Journal of Chemical Physics, Vol. 140, Issue 17
Analysis of chorismate mutase catalysis by QM/MM modelling of enzyme-catalysed and uncatalysed reactions
journal, January 2011
- Claeyssens, Frederik; Ranaghan, Kara E.; Lawan, Narin
- Organic & Biomolecular Chemistry, Vol. 9, Issue 5
Steric Retardation of S N 2 Reactions in the Gas Phase and Solution
journal, July 2004
- Vayner, Grigoriy; Houk, K. N.; Jorgensen, William L.
- Journal of the American Chemical Society, Vol. 126, Issue 29
Theoretical examination of the SN2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution
journal, January 1985
- Chandrasekhar, Jayaraman; Smith, Scott F.; Jorgensen, William L.
- Journal of the American Chemical Society, Vol. 107, Issue 1
SN2 reaction profiles in the gas phase and aqueous solution
journal, May 1984
- Chandrasekhar, Jayaraman; Smith, Scott F.; Jorgensen, William L.
- Journal of the American Chemical Society, Vol. 106, Issue 10
Comparison of simple potential functions for simulating liquid water
journal, July 1983
- Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D.
- The Journal of Chemical Physics, Vol. 79, Issue 2
Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations
journal, January 2012
- Heimdal, Jimmy; Ryde, Ulf
- Physical Chemistry Chemical Physics, Vol. 14, Issue 36
Reaction Path Force Matching: A New Strategy of Fitting Specific Reaction Parameters for Semiempirical Methods in Combined QM/MM Simulations
journal, June 2014
- Zhou, Yan; Pu, Jingzhi
- Journal of Chemical Theory and Computation, Vol. 10, Issue 8
On the Ratio of Zwitterion Form to Uncharged Form of Glycine at Equilibrium in Various Aqueous Media
journal, October 1982
- Wada, Goro; Tamura, Eiko; Okina, Mitsuko
- Bulletin of the Chemical Society of Japan, Vol. 55, Issue 10
A Subspace, Interior, and Conjugate Gradient Method for Large-Scale Bound-Constrained Minimization Problems
journal, January 1999
- Branch, Mary Ann; Coleman, Thomas F.; Li, Yuying
- SIAM Journal on Scientific Computing, Vol. 21, Issue 1
Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
journal, May 2008
- Hu, Hao; Yang, Weitao
- Annual Review of Physical Chemistry, Vol. 59, Issue 1
The Monofunctional Chorismate Mutase from Bacillus subtilis
journal, July 1994
- Chook, Yuh Min; Gray, Joseph V.; Ke, Hengming
- Journal of Molecular Biology, Vol. 240, Issue 5
A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 2
Interfacing ab Initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions
journal, June 2008
- Lu, Zhenyu; Zhang, Yingkai
- Journal of Chemical Theory and Computation, Vol. 4, Issue 8
Reversible multiple time scale molecular dynamics
journal, August 1992
- Tuckerman, M.; Berne, B. J.; Martyna, G. J.
- The Journal of Chemical Physics, Vol. 97, Issue 3
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007
- Zhao, Yan; Truhlar, Donald G.
- Theoretical Chemistry Accounts, Vol. 120, Issue 1-3
Origin of the Transition State on the Free Energy Surface: Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution
journal, October 1998
- Nagaoka, Masataka; Okuyama-Yoshida, Naoto; Yamabe, Tokio
- The Journal of Physical Chemistry A, Vol. 102, Issue 42
Development and testing of a general amber force field
journal, January 2004
- Wang, Junmei; Wolf, Romain M.; Caldwell, James W.
- Journal of Computational Chemistry, Vol. 25, Issue 9
Exploring the Role of the Third Active Site Metal Ion in DNA Polymerase η with QM/MM Free Energy Simulations
journal, June 2018
- Stevens, David R.; Hammes-Schiffer, Sharon
- Journal of the American Chemical Society, Vol. 140, Issue 28
A Water-Mediated and Substrate-Assisted Catalytic Mechanism for Sulfolobus solfataricus DNA Polymerase IV
journal, April 2007
- Wang, Lihua; Yu, Xinyun; Hu, Po
- Journal of the American Chemical Society, Vol. 129, Issue 15
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014
- Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
- Molecular Physics, Vol. 113, Issue 2
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”
journal, October 2005
- Kästner, Johannes; Thiel, Walter
- The Journal of Chemical Physics, Vol. 123, Issue 14
Intramolecular Proton Transfer of Glycine in Aqueous Solution Using Quantum Mechanics−Molecular Mechanics Simulations
journal, November 1998
- Tuñón, Iñaki; Silla, Estanislao; Millot, Claude
- The Journal of Physical Chemistry A, Vol. 102, Issue 45
Host–Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
journal, February 2019
- Wang, Meiting; Mei, Ye; Ryde, Ulf
- Journal of Chemical Theory and Computation, Vol. 15, Issue 4
Adaptive Finite Temperature String Method in Collective Variables
journal, December 2017
- Zinovjev, Kirill; Tuñón, Iñaki
- The Journal of Physical Chemistry A, Vol. 121, Issue 51
QM/MM: what have we learned, where are we, and where do we go from here?
journal, July 2006
- Lin, Hai; Truhlar, Donald G.
- Theoretical Chemistry Accounts, Vol. 117, Issue 2
A priori computation of a solvent-enhanced SN2 reaction profile in water: the Menshutkin reaction
journal, September 1991
- Gao, Jiali
- Journal of the American Chemical Society, Vol. 113, Issue 20
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
journal, January 2008
- Chai, Jeng-Da; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 10, Issue 44
Use of Nonequilibrium Work Methods to Compute Free Energy Differences Between Molecular Mechanical and Quantum Mechanical Representations of Molecular Systems
journal, November 2015
- Hudson, Phillip S.; Woodcock, H. Lee; Boresch, Stefan
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 23
Achieving fast convergence of ab initio free energy perturbation calculations with the adaptive force-matching method
journal, February 2012
- Pinnick, Eric R.; Calderon, Camilo E.; Rusnak, Andrew J.
- Theoretical Chemistry Accounts, Vol. 131, Issue 3
Catalytic Mechanism of RNA Backbone Cleavage by Ribonuclease H from Quantum Mechanics/Molecular Mechanics Simulations
journal, June 2011
- Rosta, Edina; Nowotny, Marcin; Yang, Wei
- Journal of the American Chemical Society, Vol. 133, Issue 23
Optimization of parameters for semiempirical methods I. Method
journal, March 1989
- Stewart, James J. P.
- Journal of Computational Chemistry, Vol. 10, Issue 2
Model for small-sample bias of free-energy calculations applied to Gaussian-distributed nonequilibrium work measurements
journal, November 2004
- Wu, Di; Kofke, David A.
- The Journal of Chemical Physics, Vol. 121, Issue 18
Roadmaps through Free Energy Landscapes Calculated Using the Multidimensional vFEP Approach
journal, November 2013
- Lee, Tai-Sung; Radak, Brian K.; Huang, Ming
- Journal of Chemical Theory and Computation, Vol. 10, Issue 1
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973
- Hariharan, P. C.; Pople, J. A.
- Theoretica Chimica Acta, Vol. 28, Issue 3
Is chorismate mutase a prototypic entropy trap? - Activation parameters for the Bacillus subtilis enzyme
journal, April 1996
- Kast, Peter; Asif-Ullah, M.; Hilvert, Donald
- Tetrahedron Letters, Vol. 37, Issue 16
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
journal, January 2014
- Mardirossian, Narbe; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 16, Issue 21
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
journal, June 1993
- Darden, Tom; York, Darrin; Pedersen, Lee
- The Journal of Chemical Physics, Vol. 98, Issue 12
Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface
journal, January 2008
- Hu, Hao; Lu, Zhenyu; Parks, Jerry M.
- The Journal of Chemical Physics, Vol. 128, Issue 3
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
journal, July 1990
- Field, Martin J.; Bash, Paul A.; Karplus, Martin
- Journal of Computational Chemistry, Vol. 11, Issue 6
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
journal, July 2015
- Maier, James A.; Martinez, Carmenza; Kasavajhala, Koushik
- Journal of Chemical Theory and Computation, Vol. 11, Issue 8
Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations
journal, October 2017
- Wu, Jingheng; Shen, Lin; Yang, Weitao
- The Journal of Chemical Physics, Vol. 147, Issue 16
Incremental Solvation of Nonionized and Zwitterionic Glycine
journal, October 2006
- Aikens, Christine M.; Gordon, Mark S.
- Journal of the American Chemical Society, Vol. 128, Issue 39
Optimized Monte Carlo data analysis
journal, September 1989
- Ferrenberg, Alan M.; Swendsen, Robert H.
- Physical Review Letters, Vol. 63, Issue 12
Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks
journal, September 2016
- Shen, Lin; Wu, Jingheng; Yang, Weitao
- Journal of Chemical Theory and Computation, Vol. 12, Issue 10
Quantum Mechanical/Molecular Mechanical Free Energy Simulations of the Self-Cleavage Reaction in the Hepatitis Delta Virus Ribozyme
journal, January 2014
- Ganguly, Abir; Thaplyal, Pallavi; Rosta, Edina
- Journal of the American Chemical Society, Vol. 136, Issue 4
A New Maximum Likelihood Approach for Free Energy Profile Construction from Molecular Simulations
journal, December 2012
- Lee, Tai-Sung; Radak, Brian K.; Pabis, Anna
- Journal of Chemical Theory and Computation, Vol. 9, Issue 1
Improving Efficiency in SMD Simulations Through a Hybrid Differential Relaxation Algorithm
journal, October 2014
- Ramírez, Claudia L.; Zeida, Ari; Jara, Gabriel E.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 10
Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
journal, December 2002
- Das, Debananda; Eurenius, Kirsten P.; Billings, Eric M.
- The Journal of Chemical Physics, Vol. 117, Issue 23
Energy profile for a nonconcerted SN2 reaction in solution
journal, May 1985
- Chandrasekhar, Jayaraman; Jorgensen, William L.
- Journal of the American Chemical Society, Vol. 107, Issue 10
String method in collective variables: Minimum free energy paths and isocommittor surfaces
journal, July 2006
- Maragliano, Luca; Fischer, Alexander; Vanden-Eijnden, Eric
- The Journal of Chemical Physics, Vol. 125, Issue 2
Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks
journal, February 2018
- Shen, Lin; Yang, Weitao
- Journal of Chemical Theory and Computation, Vol. 14, Issue 3
Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation
journal, October 2018
- Li, Pengfei; Jia, Xiangyu; Pan, Xiaoliang
- Journal of Chemical Theory and Computation, Vol. 14, Issue 11
Ab Initio Calculations of Free Energy Barriers for Chemical Reactions in Solution
journal, December 1995
- Muller, Richard P.; Warshel, Arieh
- The Journal of Physical Chemistry, Vol. 99, Issue 49
Acceleration of Ab Initio QM/MM Calculations under Periodic Boundary Conditions by Multiscale and Multiple Time Step Approaches
journal, September 2014
- Nam, Kwangho
- Journal of Chemical Theory and Computation, Vol. 10, Issue 10
Statistically optimal analysis of samples from multiple equilibrium states
journal, September 2008
- Shirts, Michael R.; Chodera, John D.
- The Journal of Chemical Physics, Vol. 129, Issue 12
The implementation of a fast and accurate QM/MM potential method in Amber
journal, January 2008
- Walker, Ross C.; Crowley, Michael F.; Case, David A.
- Journal of Computational Chemistry, Vol. 29, Issue 7
Convergence of single-step free energy perturbation
journal, December 2016
- Boresch, Stefan; Woodcock, H. Lee
- Molecular Physics, Vol. 115, Issue 9-12
Ab initio molecular dynamics study of glycine intramolecular proton transfer in water
journal, May 2005
- Leung, Kevin; Rempe, Susan B.
- The Journal of Chemical Physics, Vol. 122, Issue 18
The interface of electronic structure and dynamics for reactions in solution
journal, January 1998
- Chuang, Yao-Yuan; Cramer, Christopher J.; Truhlar, Donald G.
- International Journal of Quantum Chemistry, Vol. 70, Issue 4-5
Nonequilibrium Solvation and the Quantum Kramers Problem: Proton Transfer in Aqueous Glycine †
journal, March 2001
- Karmacharya, Rakesh; Antoniou, Dimitri; Schwartz, Steven D.
- The Journal of Physical Chemistry A, Vol. 105, Issue 12
Characterization of the Reaction Path and Transition States for RNA Transphosphorylation Models from Theory and Experiment
journal, November 2011
- Wong, Kin-Yiu; Gu, Hong; Zhang, Shuming
- Angewandte Chemie International Edition, Vol. 51, Issue 3
An extensible interface for QM/MM molecular dynamics simulations with AMBER
journal, October 2013
- Götz, Andreas W.; Clark, Matthew A.; Walker, Ross C.
- Journal of Computational Chemistry, Vol. 35, Issue 2
How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential Averaging
journal, October 2017
- Ryde, Ulf
- Journal of Chemical Theory and Computation, Vol. 13, Issue 11
High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
journal, August 1954
- Zwanzig, Robert W.
- The Journal of Chemical Physics, Vol. 22, Issue 8
Thermodynamic parameters of the activation of glycine zwitterion protonation reactions
journal, June 1984
- Slifkin, M. A.; Ali, S. M.
- Journal of Molecular Liquids, Vol. 28, Issue 4
A smooth particle mesh Ewald method
journal, November 1995
- Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
- The Journal of Chemical Physics, Vol. 103, Issue 19
Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution
journal, May 2008
- Rosta, Edina; Haranczyk, Maciej; Chu, Zhen T.
- The Journal of Physical Chemistry B, Vol. 112, Issue 18
Accurate Quantum Chemical Free Energies at Affordable Cost
journal, June 2019
- Piccini, GiovanniMaria; Parrinello, Michele
- The Journal of Physical Chemistry Letters, Vol. 10, Issue 13
Escaping free-energy minima
journal, September 2002
- Laio, A.; Parrinello, M.
- Proceedings of the National Academy of Sciences, Vol. 99, Issue 20
Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level
journal, October 2017
- Wang, Meiting; Li, Pengfei; Jia, Xiangyu
- Journal of Chemical Information and Modeling, Vol. 57, Issue 10
Crystal structures of the monofunctional chorismate mutase from Bacillus subtilis and its complex with a transition state analog.
journal, September 1993
- Chook, Y. M.; Ke, H.; Lipscomb, W. N.
- Proceedings of the National Academy of Sciences, Vol. 90, Issue 18
Absolute free energy of solvation from Monte Carlo simulations using combined quantum and molecular mechanical potentials
journal, January 1992
- Gao, Jiali
- The Journal of Physical Chemistry, Vol. 96, Issue 2
Potential Energy Function for Intramolecular Proton Transfer Reaction of Glycine in Aqueous Solution
journal, January 1998
- Okuyama-Yoshida, Naoto; Nagaoka, Masataka; Yamabe, Tokio
- The Journal of Physical Chemistry A, Vol. 102, Issue 1