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Accounting for electronic polarization in non-polarizable force fields
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Electrostatics of proteins: Description in terms of two dielectric constants simultaneously
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QM/MM Methods for Biomolecular Systems
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Force Field Evaluation for Biomolecular Simulation: Free Enthalpies of Solvation of Polar and Apolar Compounds in Various Solvents
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CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
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A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force‐field parameter sets 53A5 and 53A6
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The role of the hydration configuration in electronic processes involving ions in aqueous solution
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Computer simulation and the dielectric constant of polarizable polar systems
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Continuum electrostatics of proteins: Experimental test with model solvents and the method of the proteins pK calculations
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Electrostatic potential of point charges inside dielectric prolate spheroids
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Polarizable force fields
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Molecular Dynamics Simulations of Biomolecules
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Electronic Polarizability and the Effective Pair Potentials of Water
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Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic Ethers
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Polarizable Empirical Force Field for the Primary and Secondary Alcohol Series Based on the Classical Drude Model
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Refractive Index Dependence of the Förster Resonance Excitation Transfer Rate
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Langevin Dipoles Model for ab Initio Calculations of Chemical Processes in Solution: Parametrization and Application to Hydration Free Energies of Neutral and Ionic Solutes and Conformational Analysis in Aqueous Solution
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All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
inferredcites →https://doi.org/10.1063/1.1338531openalex-snapshot
Excitation energy transfer in condensed media
inferredcites →https://doi.org/10.1063/1.1589749openalex-snapshot
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
inferredcites →https://doi.org/10.1063/1.1605944openalex-snapshot
Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects
inferredcites →https://doi.org/10.1063/1.1605945openalex-snapshot
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Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions
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The Dielectric Polarization of Polar Liquids
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Electronic continuum model for molecular dynamics simulations
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Dielectric relaxation of cytochrome c oxidase: Comparison of the microscopic and continuum models
inferredcites →https://doi.org/10.1063/1.434794openalex-snapshot
The Rayleigh depolarization ratio and rotational Raman spectrum of water vapor and the polarizability components for the water molecule
inferredcites →https://doi.org/10.1063/1.445869openalex-snapshot
Comparison of simple potential functions for simulating liquid water
inferredcites →https://doi.org/10.1063/1.468398openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.477104openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.479638openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.555588openalex-snapshot
Microwave spectral tables II. Triatomic molecules
inferredcites →https://doi.org/10.1073/pnas.0502873102openalex-snapshot
Gating of proton and water transfer in the respiratory enzyme cytochrome c oxidase
inferredcites →https://doi.org/10.1073/pnas.92.4.1082openalex-snapshot
Internal and interfacial dielectric properties of cytochrome c from molecular dynamics in aqueous solution.
inferredcites →https://doi.org/10.1088/0034-4885/66/5/202openalex-snapshot
Electrostatics and dynamics of proteins
inferredcites →https://doi.org/10.1103/physrevlett.98.247401openalex-snapshot
Dipolar Correlations and the Dielectric Permittivity of Water
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Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS
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A Method to Determine Dielectric Constants in Nonhomogeneous Systems: Application to Biological Membranes
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The solvation of Na+ ions by ethoxylate moieties enhances adsorption of sulfonate surfactants at the air-water interface
inferred← citeshttps://doi.org/10.1016/j.jechem.2024.10.021openalex-snapshot
Design principles of fluoroether solvents for lithium metal battery electrolytes unveiled by extensive molecular simulation and machine learning
inferred← citeshttps://doi.org/10.1016/j.jes.2026.105795openalex-snapshot
From RO2 autoxidation pathways to the aerosol interface: Volatility and interfacial affinity of OH-initiated isoprene oxidation products
inferred← citeshttps://doi.org/10.1016/j.jil.2022.100020openalex-snapshot
Charge scaling parameter evaluation for multivalent ionic liquids with fixed point charge force fields
inferred← citeshttps://doi.org/10.1016/j.jmb.2013.07.030openalex-snapshot
Blind Prediction of Charged Ligand Binding Affinities in a Model Binding Site
inferred← citeshttps://doi.org/10.1016/j.jmb.2022.167707openalex-snapshot
Free Energy Landscape of H2A-H2B Displacement From Nucleosome
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108614openalex-snapshot
In silico discovery of food-derived phytochemicals against asialoglycoprotein receptor 1 for treatment of hypercholesterolemia: Pharmacophore modeling, molecular docking and molecular dynamics simulation approach
inferred← citeshttps://doi.org/10.1016/j.joule.2025.102226openalex-snapshot
A strategic tuning of interfacial Li+ solvation with ultrathin polymer layers for anode-free lithium metal batteries
inferred← citeshttps://doi.org/10.1016/j.jpowsour.2017.10.081openalex-snapshot
Molecular simulations of electrolyte structure and dynamics in lithium–sulfur battery solvents
inferred← citeshttps://doi.org/10.1016/j.jsb.2014.02.010openalex-snapshot
Coupling between inter-helical hydrogen bonding and water dynamics in a proton transporter
inferred← citeshttps://doi.org/10.1016/j.jtha.2023.03.039openalex-snapshot
Disulfide bond reduction and exchange in C4 domain of von Willebrand factor undermines platelet binding
inferred← citeshttps://doi.org/10.1016/j.mattod.2026.103489openalex-snapshot
Polymer dielectric materials for high-temperature capacitive energy storage
inferred← citeshttps://doi.org/10.1016/j.memsci.2024.123517openalex-snapshot
Effect of stoichiometry and hydration level on water domain size and transport in poly(aryl piperidinium) alkaline anion-exchange membranes
inferred← citeshttps://doi.org/10.1016/j.memsci.2026.125128openalex-snapshot
Water permeability of ultrathin polyamide membranes: a computational study from molecular to macro scale
inferred← citeshttps://doi.org/10.1016/j.molliq.2012.08.018openalex-snapshot
Thermodynamic and dynamic properties in binary mixtures of propylene carbonate with dimethyl carbonate and ethylene carbonate
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.02.089openalex-snapshot
Potential of mean force between spherical particles in an ionic liquid and its decomposition into energetic and entropic components: An analysis using an integral equation theory
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.10.136openalex-snapshot
Molecular dynamics simulation study on distinctive hydration characteristics of highly coordinated calcium chloride complexes
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.04.055openalex-snapshot
Understanding structure and dynamics of organic liquid mixtures by molecular simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.111762openalex-snapshot
Alkali halide force fields: A search for an acceptable compromise
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113571openalex-snapshot
Electronic continuum correction without scaled charges
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.114550openalex-snapshot
Self-consistent electrostatic embedding for liquid phase polarization
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.115632openalex-snapshot
Heterogeneity in microstructures and dynamics of dicationic ionic liquids with symmetric and asymmetric cations
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116648openalex-snapshot
Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116898openalex-snapshot
Local molecular environment drives speciation and reactivity of ion complexes in concentrated salt solution
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.118351openalex-snapshot
Computer simulation study of ion-water and water-water hydrogen bonds in sulfuric acid solutions at low temperatures
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119033openalex-snapshot
The dipole moment of alcohols in the liquid phase and in solution
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119480openalex-snapshot
Separation of propylene/propane using IL/Silver ion facilitated transport: Insights from computational molecular approach
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119886openalex-snapshot
On water reorientation dynamics in cation hydration shells
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120227openalex-snapshot
Understanding CO2 absorption by an ammonium-based ionic liquid confined in porous carbon material under applied voltage
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120815openalex-snapshot
The effects of C2-methylation of imidazolium-based ionic liquid electrolytes on the lithium-ion transport
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121433openalex-snapshot
Building a Hofmeister-like series for the maximum in density temperature of aqueous electrolyte solutions
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121518openalex-snapshot
Computer simulation study of ion-water and water-water hydrogen bonds in methanesulfonic acid solutions at room temperature
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.121663openalex-snapshot
Effect of oil carboxylate hydrophobicity on calcite wettability and its reversal by cationic surfactants: An experimental and molecular dynamics simulation investigation
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122070openalex-snapshot
Polarization-consistent force field for ketones
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122464openalex-snapshot
Tuning TiO2 suspension stability with poly(α-alkyl carboxylic acids) via side chain length and chain stereochemistry
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.126904openalex-snapshot
A classical force field for selenium oxyanions in aqueous solutions and minerals
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.127308openalex-snapshot
Transport properties of CaCl2 are determined by the balance of ion-ion and ion-water interactions as revealed by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128035openalex-snapshot
Extending the Madrid-2019 force field to the perchlorate anion: Role of charge distribution and validation with experiments on Mars-relevant aqueous solutions
inferred← citeshttps://doi.org/10.1016/j.molliq.2026.129801openalex-snapshot
From vehicular to structural diffusion: Insights into concentration-dependent Li-ion transport in LiFSI/DMC electrolytes
inferred← citeshttps://doi.org/10.1016/j.physa.2024.129917openalex-snapshot
Salt-specific effect on the solubility and aggregation of 1-butanol in water
inferred← citeshttps://doi.org/10.1016/j.polymer.2022.124657openalex-snapshot
Towards a comprehensive optimization of dielectric and viscoelastic performance of poly(ethylene-co-methyl acrylate) through chain sequence regulation
inferred← citeshttps://doi.org/10.1016/j.saa.2026.128284openalex-snapshot
Raman evidence for a solvation-heterogeneity-mediated precipitation pathway of sodium sulfate in water-DMSO mixtures
inferred← citeshttps://doi.org/10.1016/j.xcrp.2021.100343openalex-snapshot
Hofmeister versus Neuberg: is ATP really a biological hydrotrope?
inferred← citeshttps://doi.org/10.1016/j.ymeth.2016.04.026openalex-snapshot
Coarse-grained modeling of RNA 3D structure
inferred← citeshttps://doi.org/10.1021/acs.biochem.6b00624openalex-snapshot
Highly Dynamic Anion–Quadrupole Networks in Proteins
inferred← citeshttps://doi.org/10.1021/acs.chemmater.1c01811openalex-snapshot
Li+ and Oxidant Addition To Control Ionic and Electronic Conduction in Ionic Liquid-Functionalized Conjugated Polymers
inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c02398openalex-snapshot
Partial Solvation of Lithium Ions Enhances Conductivity in a Nanophase-Separated Polymer Electrolyte
inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c03067openalex-snapshot
Transport Number Determination and Relevance for Lithium Metal Batteries Using Localized Highly Concentrated Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6c00541openalex-snapshot
Correlated Ion Transport Governed by Dynamic Local Structure in High Concentration and Localized High Concentration Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00380openalex-snapshot
From Ab Initio to Instrumentation: A Field Guide to Characterizing Multivalent Liquid Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00584openalex-snapshot
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5c00617openalex-snapshot
Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00440openalex-snapshot
Metal Ion Modeling Using Classical Mechanics
inferred← citeshttps://doi.org/10.1021/acs.est.3c08243openalex-snapshot
Spontaneous Appearance of Triiodide Covering the Topmost Layer of the Iodide Solution Interface Without Photo-Oxidation
inferred← citeshttps://doi.org/10.1021/acs.iecr.5c01538openalex-snapshot
Insights into the Microstructure and Diffusion Mechanism of Co 2+ /Mn 2+ in Acetic Acid–Water Solutions
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b01554openalex-snapshot
195Pt NMR and Molecular Dynamics Simulation Study of the Solvation of [PtCl6]2– in Water–Methanol and Water–Dimethoxyethane Binary Mixtures
inferred← citeshttps://doi.org/10.1021/acs.jced.4c00629openalex-snapshot
Densities, Viscosities, and Self-Diffusion Coefficients of Aqueous Mixtures of NaBH4, NaB(OH)4, and NaOH Using the BH4– Delft Force Field (DFF/BH4–)
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00580openalex-snapshot
Rational Design of Nonbonded Point Charge Models for Divalent Metal Cations with Lennard-Jones 12-6 Potential
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00723openalex-snapshot
Rational Design of Nonbonded Point Charge Models for Highly Charged Metal Cations with Lennard-Jones 12-6 Potential
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01181openalex-snapshot
Fine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethaline
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00428openalex-snapshot
Calcium Ion Binding to the Mutants of Calmodulin: A Structure-Based Computational Predictive Model of Binding Affinity Using a Charge Scaling Approach in Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01123openalex-snapshot
Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00981openalex-snapshot
Developing and Benchmarking Sulfate and Sulfamate Force Field Parameters via Ab Initio Molecular Dynamics Simulations To Accurately Model Glycosaminoglycan Electrostatic Interactions
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01328openalex-snapshot
Comparative Analysis of Polarizable and Nonpolarizable CHARMM Family Force Fields for Proteins with Flexible Loops and High Charge Density
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01824openalex-snapshot
BRICS-Based Generation and AI-Assisted Screening of Ionic Liquids with Mechanistic Insights into Lithium Transport in Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02154openalex-snapshot
Sticky Salts: Overbinding of Monovalent Cations to Phosphorylations in All-Atom Force Fields
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00085openalex-snapshot
Hydrogen Bond Networks and Hydrophobic Effects in the Amyloid β 30–35 Chain in Water: A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00750openalex-snapshot
Molecular Dynamics Simulations of Polymer–Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00971openalex-snapshot
Making Soup: Preparing and Validating Models of the Bacterial Cytoplasm for Molecular Simulation
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00043openalex-snapshot
Coupling of Conformational Switches in Calcium Sensor Unraveled with Local Markov Models and Transfer Entropy
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00120openalex-snapshot
Restructuring a Deep Eutectic Solvent by Water: The Nanostructure of Hydrated Choline Chloride/Urea
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00151openalex-snapshot
An Iterative Fragment Scheme for the ACKS2 Electronic Polarization Model: Application to Molecular Dimers and Chains
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00796openalex-snapshot
On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01281openalex-snapshot
Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00268openalex-snapshot
Efficient Parametrization of Force Field for the Quantitative Prediction of the Physical Properties of Ionic Liquid Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01123openalex-snapshot
What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01256openalex-snapshot
Quantifying the Molecular Polarization Response of Liquid Water Interfaces at Heterogeneously Charged Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00061openalex-snapshot
Ion Conduction Mechanisms in Potassium Channels Revealed by Permeation Cycles
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00171openalex-snapshot
Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00562openalex-snapshot
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00826openalex-snapshot
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00982openalex-snapshot
Osmotic Force Balance Evaluation of Aqueous Electrolyte Osmotic Pressures and Chemical Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01337openalex-snapshot
Effect of Protein-Polarized Ligand Charges on Relative Protein Ligand Binding Affinities
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01343openalex-snapshot
Tensorial Properties via the Neuroevolution Potential Framework: Fast Simulation of Infrared and Raman Spectra
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00743openalex-snapshot
Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00449openalex-snapshot
Opportunities and Challenges in Unsupervised Learning: The Case of Aqueous Electrolyte Solutions
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00603openalex-snapshot
A Simple, Polarizable, Rigid, 3-Point Water Model Using the Direct Polarization Approximation
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00873openalex-snapshot
Charge Scaling Force Field for Biologically Relevant Ions Utilizing a Global Optimization Method
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01262openalex-snapshot
Implicit Electronic Polarization via Charge Scaling in Amber OLx Nucleic Acid Force Fields Improves Ion Pairing without Backbone Reparametrization
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01621openalex-snapshot
Non-covalent Interactions at the QM–MM Interface in the Semiempirical and Density Functional Limit
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02051openalex-snapshot
Bayesian Learning for Accurate and Robust Biomolecular Force Fields
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02160openalex-snapshot
Large-Scale Calculation of Vibrational Sum Frequency Generation Spectra of Aqueous Interfaces
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00879openalex-snapshot
Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00719openalex-snapshot
Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00359openalex-snapshot
Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host–Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00903openalex-snapshot
First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00729openalex-snapshot
Single-Ion Thermodynamics from First Principles: Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li+ Using ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00859openalex-snapshot
Computation of Dynamic Polarizabilities and van der Waals Coefficients from Path-Integral Monte Carlo
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01115openalex-snapshot
Polarization Corrections and the Hydration Free Energy of Water
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00199openalex-snapshot
Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00251openalex-snapshot
Development of a Force Field for the Simulation of Single-Chain Proteins and Protein–Protein Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00813openalex-snapshot
Overbinding and Qualitative and Quantitative Changes Caused by Simple Na + and K + Ions in Polyelectrolyte Simulations: Comparison of Force Fields with and without NBFIX and ECC Corrections
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00824openalex-snapshot
Improved Cation Binding to Lipid Bilayers with Negatively Charged POPS by Effective Inclusion of Electronic Polarization
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c05454openalex-snapshot
Binding of Sulfates and Water to Monovalent Cations
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b03159openalex-snapshot
Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b07953openalex-snapshot
Dynamic and Electronic Polarization Corrections to the Dielectric Constant of Water
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c02641openalex-snapshot
Pressure in Molecular Simulations with Scaled Charges. 1. Ionic Systems
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c03067openalex-snapshot
Microscopic Picture of Calcium-Assisted Lipid Demixing and Membrane Remodeling Using Multiscale Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c03471openalex-snapshot
Two-Dimensional Infrared Spectroscopy of Aqueous Solutions of Metal Nitrates: Slowdown of Spectral Diffusion in the Presence of Divalent Cations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c08613openalex-snapshot
Molecular Dynamics Simulations Based on Polarizable Models Show that Ion Permeation Interconverts between Different Mechanisms as a Function of Membrane Thickness
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c09895openalex-snapshot
The Influence of Spectator Cations on Solvent Reorganization Energy Is a Short-Range Effect
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c10599openalex-snapshot
Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq)
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c11618openalex-snapshot
Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine Polypeptide
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c09103openalex-snapshot
Rational Design of Nonbonded Point Charge Models for Monovalent Ions with Lennard-Jones 12–6 Potential
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c01158openalex-snapshot
Consistent Picture of Phosphate–Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization
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