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Li Xiao et al.
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Zuojun Guo et al.
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Li-Tien Cheng et al.
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Crystal N. Nguyen et al.
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Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model
Hari S. Muddana et al.
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Zhongming Wang et al.
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Abhishek Mukhopadhyay et al.
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Qin Cai et al.
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Qin Cai et al.
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Hsiao-Bing Cheng et al.
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Bo Li et al.
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Hydrophobic interactions in model enclosures from small to large length scales: non-additivity in explicit and implicit solvent models
Lingle Wang et al.
FARADAY DISCUSSIONS (2010)
Molecular Dynamics of Methyl Viologen-Cucurbit[n]uril Complexes in Aqueous Solution
Musa I. El-Barghouthi et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Differential geometry based solvation model I: Eulerian formulation
Zhan Chen et al.
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Level-set minimization of potential controlled Hadwiger valuations for molecular solvation
Li-Tien Cheng et al.
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Dewetting and Hydrophobic Interaction in Physical and Biological Systems
Bruce J. Berne et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2009)
Interfaces and hydrophobic interactions in receptor-ligand systems: A level-set variational implicit solvent approach
Li-Tien Cheng et al.
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Coupling the Level-Set Method with Molecular Mechanics for Variational Implicit Solvation of Nonpolar Molecules
Li-Tien Cheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Geometric and potential driving formation and evolution of biomolecular surfaces
P. W. Bates et al.
JOURNAL OF MATHEMATICAL BIOLOGY (2009)
Hydrophobic Interactions and Dewetting between Plates with Hydrophobic and Hydrophilic Domains
Lan Hua et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Host-Guest Complexes with Protein-Ligand-like Affinities: Computational Analysis and Design
Sarvin Moghaddam et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Dewetting-Controlled Binding of Ligands to Hydrophobic Pockets
P. Setny et al.
PHYSICAL REVIEW LETTERS (2009)
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Bo Li
SIAM JOURNAL ON MATHEMATICAL ANALYSIS (2009)
Review: Continuum molecular electrostatics, salt effects, and counterion binding-a review of the Poisson-Boltzmann theory and its modifications
Pawel Grochowski et al.
BIOPOLYMERS (2008)
Charge asymmetries in hydration of polar solutes
David L. Mobley et al.
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Electrostatic free energy and its variations in implicit solvent models
Jianwei Che et al.
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A synthetic host-guest system achieves avidin-biotin affinity by overcoming enthalpy-entropy compensation
Mikhail V. Rekharsky et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2007)
Application of the level-set method to the implicit solvation of nonpolar molecules
Li-Tien Cheng et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A coupling interface method for elliptic interface problems
I-Liang Chern et al.
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Critical importance of length-scale dependence in implicit modeling of hydrophobic interactions
Jianhan Chen et al.
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Assessing implicit models for nonpolar mean solvation forces: The importance of dispersion and volume terms
Jason A. Wagoner et al.
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Coupling hydrophobicity, dispersion, and electrostatics in continuum solvent models
J Dzubiella et al.
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Coupling nonpolar and polar solvation free energies in implicit solvent models
J Dzubiella et al.
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The numerical approximation of a delta function with application to level set methods
P Smereka
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The cucurbit[n]uril family:: Prime components for self-sorting systems
SM Liu et al.
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Interfaces and the driving force of hydrophobic assembly
D Chandler
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Improving implicit solvent simulations: a Poisson-centric view
NA Baker
CURRENT OPINION IN STRUCTURAL BIOLOGY (2005)
Recent advances in the development and application of implicit solvent models in biomolecule simulations
M Feig et al.
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Hydrophobic collapse in multidomain protein folding
RH Zhou et al.
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Calculation of cyclodextrin binding affinities: Energy, entropy, and implications for drug design
W Chen et al.
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Free energy, entropy, and induced fit in host-guest recognition: Calculations with the second-generation mining minima algorithm
CE Chang et al.
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Computing the electrostatic free-energy of complex molecules:: The variational Coulomb field approximation
D Borgis et al.
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Electrostatics of nanosystems: Application to microtubules and the ribosome
NA Baker et al.
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The Protein Data Bank
HM Berman et al.
NUCLEIC ACIDS RESEARCH (2000)