Perspectives on external electric fields in molecular simulation: progress, prospects and challenges

Electromagnetic Field Treatment Protects Against and Reverses Cognitive Impairment in Alzheimer's Disease Mice

(2017) Gary W. Arendash et al.   JOURNAL OF ALZHEIMERS DISEASE

Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges

(2015) Niall J. English et al.   CHEMICAL ENGINEERING SCIENCE

Communication: Influence of nanosecond-pulsed electric fields on water and its subsequent relaxation: Dipolar effects and debunking memory

(2015) Massimiliano Avena et al.   JOURNAL OF CHEMICAL PHYSICS

Massively parallel molecular-dynamics simulation of ice crystallisation and melting: The roles of system size, ensemble, and electrostatics

(2014) Niall J. English   JOURNAL OF CHEMICAL PHYSICS

Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation

(2014) Niall J. English et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic Modeling of Vibrational Action Spectra in Polyatomic Molecules: Nuclear Quantum Effects

(2014) F. Calvo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Conductivity of Supercooled Water: An Equilibrium Molecular Dynamics Exploration

(2014) Niall J. English et al.   Journal of Physical Chemistry Letters

Molecular Dynamics Study of Nanoconfined Water Flow Driven by Rotating Electric Fields under Realistic Experimental Conditions

(2014) Sergio De Luca et al.   LANGMUIR

Molecular dynamics simulations of ion irradiation of a surface under an electric field

(2014) S. Parviainen et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Miller experiments in atomistic computer simulations

(2014) A. M. Saitta et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Pumping of water through carbon nanotubes by rotating electric field and rotating magnetic field

(2013) Xiao-Peng Li et al.   APPLIED PHYSICS LETTERS

Translational and rotational diffusive motion in liquid water in square-wave time-varying electric fields

(2013) Riccardo Reale et al.   CHEMICAL PHYSICS LETTERS

Dynamics of a network of hydrogen bonds upon water electrocrystallization

(2013) R. M. Khusnutdinoff   COLLOID JOURNAL

Water vapor nucleation on a crystal surface in a strong electric field

(2013) S. V. Shevkunov   COLLOID JOURNAL

Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms

(2013) Niall English   Energies

Feasibility for Microwaves Energy to Affect Biological Systems Via Nonthermal Mechanisms: A Systematic Approach

(2013) Francesca Apollonio et al.   IEEE TRANSACTIONS ON MICROWAVE THEORY AND TECHNIQUES

Theory and Monte Carlo simulations for the stretching of flexible and semiflexible single polymer chains under external fields

(2013) Fabio Manca et al.   JOURNAL OF CHEMICAL PHYSICS

Human aquaporin 4 gating dynamics under and after nanosecond-scale static and alternating electric-field impulses: A molecular dynamics study of field effects and relaxation

(2013) Riccardo Reale et al.   JOURNAL OF CHEMICAL PHYSICS

Electropumping of water with rotating electric fields

(2013) Sergio De Luca et al.   JOURNAL OF CHEMICAL PHYSICS

Ice nucleation by electric surface fields of varying range and geometry

(2013) J. Y. Yan et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring electric field induced structural evolution of water clusters, (H2O)n [n = 9–20]: Density functional approach

(2013) Dhurba Rai et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

(2013) Rustam Z. Khaliullin et al.   Journal of Chemical Theory and Computation

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

On the Electroporation Thresholds of Lipid Bilayers: Molecular Dynamics Simulation Investigations

(2013) Andraž Polak et al.   JOURNAL OF MEMBRANE BIOLOGY

Effect of High Exogenous Electric Pulses on Protein Conformation: Myoglobin as a Case Study

(2013) Paolo Marracino et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dipolar response and hydrogen-bond kinetics in liquid water in square-wave time-varying electric fields

(2013) Riccardo Reale et al.   MOLECULAR PHYSICS

Carrier motion in as-spun and annealed P3HT:PCBM blends revealed by ultrafast optical electric field probing and Monte Carlo simulations

(2013) Vytautas Abramavičius et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of the electric field on the properties of ZnO–graphene composites: a density functional theory study

(2013) Wei Geng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Low-temperature anharmonicity of barium titanate: A path-integral molecular-dynamics study

(2013) Grégory Geneste et al.   PHYSICAL REVIEW B

From Metadynamics to Dynamics

(2013) Pratyush Tiwary et al.   PHYSICAL REVIEW LETTERS

Kinetic Monte Carlo study of protonic diffusion and conduction in Gd-doped BaCeO3

(2013) Jessica Hermet et al.   SOLID STATE IONICS

Size-controlled nanopores in lipid membranes with stabilizing electric fields

(2012) M. Laura Fernández et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Water molecules in ultrashort intense laser fields

(2012) Simon Petretti et al.   CHEMICAL PHYSICS

Molecular Dynamics Simulations of Clathrate Hydrates on Specialised Hardware Platforms

(2012) Nicola Varini et al.   Energies

Coupling of translational and rotational motion in chiral liquids in electromagnetic and circularly polarised electric fields

(2012) Niall J. English et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of external electromagnetic fields on the conformational sampling of a short alanine peptide

(2012) Gleb Y. Solomentsev et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Dynamics Simulations of Lipid Membrane Electroporation

(2012) Lucie Delemotte et al.   JOURNAL OF MEMBRANE BIOLOGY

Molecular Dynamics Simulations of Ice Nucleation by Electric Fields

(2012) J. Y. Yan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Highly Ordered Nanorod Assemblies Extending over Device Scale Areas and in Controlled Multilayers by Electrophoretic Deposition

(2012) Ajay Singh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Slowing down DNA Translocation through a Nanopore in Lithium Chloride

(2012) Stefan W. Kowalczyk et al.   NANO LETTERS

Ab InitioMolecular Dynamics Study of Dissociation of Water under an Electric Field

(2012) A. Marco Saitta et al.   PHYSICAL REVIEW LETTERS

Microsecond and nanosecond electric pulses in cancer treatments

(2011) Marie Breton et al.   BIOELECTROMAGNETICS

Human aquaporin 4 gating dynamics in dc and ac electric fields: A molecular dynamics study

(2011) J.-A. Garate et al.   JOURNAL OF CHEMICAL PHYSICS

Methanol clusters (CH3OH)n, n = 3–6 in external electric fields: Density functional theory approach

(2011) Dhurba Rai et al.   JOURNAL OF CHEMICAL PHYSICS

Physical properties of small water clusters in low and moderate electric fields

(2011) S. Acosta-Gutiérrez et al.   JOURNAL OF CHEMICAL PHYSICS

Controlled semiconductor nanorodassembly from solution: influence of concentration, charge and solvent nature

(2011) Ajay Singh et al.   JOURNAL OF MATERIALS CHEMISTRY

Modeling of Chemical Reactions in Micelle: Water-Mediated Keto–Enol Interconversion As a Case Study

(2011) Paolo Marracino et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Heterogeneous Ice Nucleation Induced by Electric Fields

(2011) J. Y. Yan et al.   Journal of Physical Chemistry Letters

Electrophoretic Deposition of Poly(3-decylthiophene) onto Gold-Mounted Cadmium Selenide Nanorods

(2011) José-Antonio Garate et al.   LANGMUIR

Ionic liquids in external electric and electromagnetic fields: a molecular dynamics study

(2011) Niall J. English et al.   MOLECULAR PHYSICS

Structure of ionic liquids under external electric field: a molecular dynamics simulation

(2011) Yuling Zhao et al.   MOLECULAR SIMULATION

Water whiskers in high electric fields

(2011) M. Karahka et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density Fluctuations in Liquid Water

(2011) Niall J. English et al.   PHYSICAL REVIEW LETTERS

Phase Diagram of Water under an Applied Electric Field

(2011) J. L. Aragones et al.   PHYSICAL REVIEW LETTERS

Experimental Evidence of Selective Heating of Molecules Adsorbed in Nanopores under Microwave Radiation

(2011) H. Jobic et al.   PHYSICAL REVIEW LETTERS

Electric field induced activation of H2—Can DFT do the job?

(2010) Birgitta Schirmer et al.   CHEMICAL COMMUNICATIONS

Hydrogen bond perturbation in hen egg white lysozyme by external electromagnetic fields: A nonequilibrium molecular dynamics study

(2010) Gleb Y. Solomentsev et al.   JOURNAL OF CHEMICAL PHYSICS

Electric Field Effects on Short Fibrils of Aβ Amyloid Peptides

(2010) Francesca Lugli et al.   Journal of Chemical Theory and Computation

Life Cycle of an Electropore: Field-Dependent and Field-Independent Steps in Pore Creation and Annihilation

(2010) Zachary A. Levine et al.   JOURNAL OF MEMBRANE BIOLOGY

Electrical conductivity and dipolar relaxation of binary dimethylimidazolium chloride–water solutions: A molecular dynamics study

(2010) Niall J. English et al.   JOURNAL OF MOLECULAR LIQUIDS

Polyelectrolyte Electrophoresis in Nanochannels: A Dissipative Particle Dynamics Simulation

(2010) Jens Smiatek et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Externally Applied Electric Fields up to 1.6 × 105V/m Do Not Affect the Homogeneous Nucleation of Ice in Supercooled Water

(2010) Claudiu A. Stan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

External Electric Field Can Control the Catalytic Cycle of Cytochrome P450cam: A QM/MM Study

(2010) Wenzhen Lai et al.   Journal of Physical Chemistry Letters

Combining THz spectroscopy and MD simulations to study protein-hydration coupling

(2010) Matthias Heyden et al.   METHODS

Electrodissociation of clathrate-like structures

(2010) D.P. Luis et al.   MOLECULAR SIMULATION

Towards quantum chemistry on a quantum computer

(2010) B. P. Lanyon et al.   Nature Chemistry

Molecular dynamics simulations of phase transition of lamellar lipid membrane in water under an electric field

(2010) Sheng Sun et al.   Soft Matter

Phase phenomena in supported lipid films under varying electric potential

(2010) Andrey V. Brukhno et al.   Soft Matter

Nanopore-Based Devices for Bioanalytical Applications

(2010) Rafael Mulero et al.   Journal of the Association for Laboratory Automation.

Nonequilibrium molecular dynamics study of electric and low-frequency microwave fields on hen egg white lysozyme

(2009) Niall J. English et al.   JOURNAL OF CHEMICAL PHYSICS

Static and alternating electric field and distance-dependent effects on carbon nanotube-assisted water self-diffusion across lipid membranes

(2009) José-Antonio Garate et al.   JOURNAL OF CHEMICAL PHYSICS

Electrical field effects on dipole moment, structure and energetic of (H2O)n (2⩽n⩽15) cluster

(2009) Evelyn J.L. Toledo et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Very Different Responses to Electromagnetic Fields in Binary Ionic Liquid-Water Solutions

(2009) Niall J. English et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A long DNA segment in a linear nanoscale Paul trap

(2009) Sony Joseph et al.   NANOTECHNOLOGY

Estimation of zeta potentials of titania nanoparticles by molecular simulation

(2009) Niall J. English et al.   PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Electromagnetic field effects on binary dimethylimidazolium-based ionic liquid/water solutions

(2009) Niall J. English et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dipolar particles in an external field: Molecular dynamics simulation and mean field theory

(2009) Ran Jia et al.   PHYSICAL REVIEW E

Realization of the Quantum Toffoli Gate with Trapped Ions

(2009) T. Monz et al.   PHYSICAL REVIEW LETTERS

Electrophoresis in Protein Crystal: Nonequilibrium Molecular Dynamics Simulations

(2008) Zhongqiao Hu et al.   BIOPHYSICAL JOURNAL

Folding of Gas-Phase Polyalanines in a Static Electric Field: Alignment, Deformations, and Polarization Effects

(2008) F. Calvo et al.   BIOPHYSICAL JOURNAL

Effect of high-intensity pulsed electric fields on the activity, conformation and self-aggregation of pepsin

(2008) Wei Zhao et al.   FOOD CHEMISTRY

QUANTITATIVE EVALUATIONS OF MECHANISMS OF RADIOFREQUENCY INTERACTIONS WITH BIOLOGICAL MOLECULES AND PROCESSES

(2008) Asher R. Sheppard et al.   HEALTH PHYSICS

Mixed Quantum-Classical Methods for Molecular Simulations of Biochemical Reactions With Microwave Fields: The Case Study of Myoglobin

(2008) F. Apollonio et al.   IEEE TRANSACTIONS ON MICROWAVE THEORY AND TECHNIQUES

Water clusters (H2O)n, n=6–8, in external electric fields

(2008) Dhurba Rai et al.   JOURNAL OF CHEMICAL PHYSICS

Configurational temperature control for atomic and molecular systems

(2008) Karl P. Travis et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Insulin Chain-B in Isolated and Monomeric Environments under External Stress

(2008) Akin Budi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Interface Water Dynamics and Porating Electric Fields for Phospholipid Bilayers

(2008) Matthew J. Ziegler et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effects of Electric Field Stress on a β-Amyloid Peptide

(2008) Francesca Toschi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate

(2008) Niall J. English   MOLECULAR PHYSICS

Carbon nanotube assisted water self-diffusion across lipid membranes in the absence and presence of electric fields

(2008) J.-A. Garate et al.   MOLECULAR SIMULATION

A molecular dynamics simulation study on trapping ions in a nanoscale Paul trap

(2008) Xiongce Zhao et al.   NANOTECHNOLOGY

The potential and challenges of nanopore sequencing

(2008) Daniel Branton et al.   NATURE BIOTECHNOLOGY

Molecular simulation of transport in nanopores: Application of the transient-time correlation function formalism

(2008) Caroline Desgranges et al.   PHYSICAL REVIEW E

Electric Field Control of Structure, Dimensionality, and Reactivity of Gold Nanoclusters on Metal-Supported MgO Films

(2008) Bokwon Yoon et al.   PHYSICAL REVIEW LETTERS

Pumping of Confined Water in Carbon Nanotubes by Rotation-Translation Coupling

(2008) Sony Joseph et al.   PHYSICAL REVIEW LETTERS

Detection of DNA Sequences Using an Alternating Electric Field in a Nanopore Capacitor

(2007) Grigori Sigalov et al.   NANO LETTERS