标题
Accuracy limit of rigid 3-point water models
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 7, Pages 074501
出版商
AIP Publishing
发表日期
2016-08-16
DOI
10.1063/1.4960175
参考文献
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- Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity–Basity Scale Revisited
- (2016) Maria M. Reif et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Free energy analysis and mechanism of base pair stacking in nicked DNA
- (2016) Florian Häse et al. NUCLEIC ACIDS RESEARCH
- The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study
- (2015) Pierfranco Demontis et al. JOURNAL OF CHEMICAL PHYSICS
- Binding Enthalpy Calculations for a Neutral Host–Guest Pair Yield Widely Divergent Salt Effects across Water Models
- (2015) Kaifu Gao et al. Journal of Chemical Theory and Computation
- Protein–Ligand Electrostatic Binding Free Energies from Explicit and Implicit Solvation
- (2015) Saeed Izadi et al. Journal of Chemical Theory and Computation
- Improved Force Field Parameters Lead to a Better Description of RNA Structure
- (2015) Christina Bergonzo et al. Journal of Chemical Theory and Computation
- Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model
- (2015) Pengfei Li et al. Journal of Chemical Theory and Computation
- Accurate Evaluation of Charge Asymmetry in Aqueous Solvation
- (2015) Abhishek Mukhopadhyay et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States
- (2015) Stefano Piana et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Charge Asymmetry at Aqueous Hydrophobic Interfaces and Hydration Shells
- (2014) Rüdiger Scheu et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions
- (2014) Jaydeep P. Bardhan et al. JOURNAL OF CHEMICAL PHYSICS
- An Overview of Electrostatic Free Energy Computations for Solutions and Proteins
- (2014) Yen-Lin Lin et al. Journal of Chemical Theory and Computation
- Building Water Models: A Different Approach
- (2014) Saeed Izadi et al. Journal of Physical Chemistry Letters
- Building Force Fields: An Automatic, Systematic, and Reproducible Approach
- (2014) Lee-Ping Wang et al. Journal of Physical Chemistry Letters
- GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
- (2013) Sander Pronk et al. BIOINFORMATICS
- A systematic development of a polarizable potential of water
- (2013) Péter T. Kiss et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
- (2013) Lawrie B. Skinner et al. JOURNAL OF CHEMICAL PHYSICS
- Point Charges Optimally Placed to Represent the Multipole Expansion of Charge Distributions
- (2013) Ramu Anandakrishnan et al. PLoS One
- Natural polarizability and flexibility via explicit valency: The case of water
- (2012) Seyit Kale et al. JOURNAL OF CHEMICAL PHYSICS
- Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies
- (2012) Jaydeep P. Bardhan et al. JOURNAL OF CHEMICAL PHYSICS
- Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models
- (2012) Abhishek Mukhopadhyay et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Simple Liquid Models with Corrected Dielectric Constants
- (2012) Christopher J. Fennell et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The large quadrupole of water molecules
- (2011) Shuqiang Niu et al. JOURNAL OF CHEMICAL PHYSICS
- Understanding the Surface Potential of Water
- (2011) Shawn M. Kathmann et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Accounting for electronic polarization in non-polarizable force fields
- (2011) Igor Leontyev et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Simulating water with rigid non-polarizable models: a general perspective
- (2011) Carlos Vega et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Gas-phase electrochemistry: Measuring absolute potentials and investigating ion and electron hydration
- (2011) William A. Donald et al. PURE AND APPLIED CHEMISTRY
- Biomolecular modeling and simulation: a field coming of age
- (2011) Tamar Schlick et al. QUARTERLY REVIEWS OF BIOPHYSICS
- Understanding structural effects of multipole moments on aqueous solvation of ions using the soft-sticky dipole–quadrupole–octupole water model
- (2010) Jerez A. Te et al. CHEMICAL PHYSICS LETTERS
- Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model
- (2009) Brad A. Bauer et al. JOURNAL OF CHEMICAL PHYSICS
- Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
- (2009) David L. Mobley et al. Journal of Chemical Theory and Computation
- CHARMM: The biomolecular simulation program
- (2009) B. R. Brooks et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- What ice can teach us about water interactions: a critical comparison of the performance of different water models
- (2008) C. Vega et al. FARADAY DISCUSSIONS
- Charge Asymmetries in Hydration of Polar Solutes
- (2008) David L. Mobley et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
- (2008) In Suk Joung et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins
- (2008) C Vega et al. JOURNAL OF PHYSICS-CONDENSED MATTER
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