相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Investigation on the stability and antifouling properties of polyvinylidene fluoride (PVDF)-zwitterion mixed matrix membranes (MMMs) using molecular dynamics simulation (MDS)
Vu Tan Bui et al.
COMPUTATIONAL MATERIALS SCIENCE (2021)
Understanding the transport mechanism of seawater through FMOF-1 and its derivative via molecular dynamics simulation
Eryu Chen et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
Experimental and theoretical studies of biopolymers on the efficient CO2/CH4 separation of thin-film Pebax®1657 membrane
Saeed Khoshhal Salestan et al.
CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION (2021)
Recent developments, current challenges and future perspectives on cellulosic hemodialysis membranes for highly efficient clearance of uremic toxins
Ubong Eduok et al.
MATERIALS TODAY COMMUNICATIONS (2021)
Molecular dynamics simulations on the water flux in different two-dimension materials
Xinyi Song et al.
MOLECULAR SIMULATION (2020)
Feasibility of membrane processes for the recovery and purification of bio-based volatile fatty acids: A comprehensive review
Sadegh Aghapour Aktij et al.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY (2020)
Recent advances in functionalized polymer membranes for biofouling control and mitigation in forward osmosis
Mostafa Dadashi Firouzjaei et al.
JOURNAL OF MEMBRANE SCIENCE (2020)
Atomistic simulation study of GO/HKUST-1 MOF membranes for seawater desalination via pervaporation
Madhavi Dahanayaka et al.
APPLIED SURFACE SCIENCE (2020)
Modeling of Gas Transport through Polymer/MOF Interfaces: A Microsecond-Scale Concentration Gradient-Driven Molecular Dynamics Study
Aydin Ozcan et al.
CHEMISTRY OF MATERIALS (2020)
Investigation of thermal properties of DNA structure with precise atomic arrangement via equilibrium and non-equilibrium molecular dynamics approaches
Nitasha Adavoodi Jolfaei et al.
COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE (2020)
The effect of chemical functional groups and salt concentration on performance of single-layer graphene membrane in water desalination process: A molecular dynamics simulation study
Alireza Chogani et al.
JOURNAL OF MOLECULAR LIQUIDS (2020)
A critical review of recent advances in hemodialysis membranes hemocompatibility and guidelines for future development
Arash Mollahosseini et al.
MATERIALS CHEMISTRY AND PHYSICS (2020)
Calculation of the thermal conductivity of human serum albumin (HSA) with equilibrium/non-equilibrium molecular dynamics approaches
Abbas Zarenezhad Ashkezari et al.
COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE (2020)
Molecular Dynamics Insights into the Structural and Water Transport Properties of a Forward Osmosis Polyamide Thin-Film Nanocomposite Membrane Modified with Graphene Quantum Dots
Saeed Khoshhal Salestan et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2020)
Pair interaction energy decomposition analysis (PIEDA) and experimental approaches for investigating water interactions with hydrophilic and hydrophobic membranes
Mahboobeh Maghami et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2020)
Revealing Structural Changes at Glass Transition via Radial Distribution Functions
Michael Ojovan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2020)
Aquaporin-7: A Dynamic Aquaglyceroporin With Greater Water and Glycerol Permeability Than Its Bacterial Homolog GlpF
Fraser J. Moss et al.
FRONTIERS IN PHYSIOLOGY (2020)
Prediction of the interaction between HIV viruses and Human Serum Albumin (HSA) molecules using an equilibrium dynamics simulation program for application in bio medical science
Aliakbar Karimipour et al.
JOURNAL OF MOLECULAR LIQUIDS (2020)
Understanding the effect of hydroxyl/epoxy group on water desalination through lamellar graphene oxide membranes via molecular dynamics simulation
Chen Chen et al.
DESALINATION (2020)
Case studies of clinical hemodialysis membranes: influences of membrane morphology and biocompatibility on uremic blood-membrane interactions and inflammatory biomarkers
Heloisa Westphalen et al.
SCIENTIFIC REPORTS (2020)
A case study of poly (aryl ether sulfone) hemodialysis membrane interactions with human blood: Molecular dynamics simulation and experimental analyses
Arash Mollahosseini et al.
COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE (2020)
Biocompatibility enhancement of hemodialysis membranes using a novel zwitterionic copolymer: Experimental, in situ synchrotron imaging, molecular docking, and clinical inflammatory biomarkers investigations
Shaghayegh Saadati et al.
MATERIALS SCIENCE AND ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS (2020)
A comprehensive computational study and simulation of innovative zwitterionic materials for enhanced poly (vinylidene fluoride) membrane hydrophilicity
Mahboobeh Maghami et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2020)
Latest advances in zwitterionic structures modified dialysis membranes
A. Mollahosseini et al.
MATERIALS TODAY CHEMISTRY (2020)
Exploration of binding studies of β-oxalyldiamino propionic acid (β-ODAP), a non-protein amino acid with human serum albumin-biophysical and computational approach
Veerababu Nagati et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2019)
Inducing Chemical Concentration Gradients to Investigate Gas Permeability of Rh-Protein Containing Membranes
Eric Shinn et al.
BIOPHYSICAL JOURNAL (2019)
Molecular Dynamics Simulations of Membrane Permeability
Richard M. Venable et al.
CHEMICAL REVIEWS (2019)
Effects of surface crack on the mechanical properties of Silica: A molecular dynamics simulation study
Sanjib C. Chowdhury et al.
ENGINEERING FRACTURE MECHANICS (2019)
Recent advances in thin film composites membranes for brackish groundwater treatment with critical focus on Saskatchewan water sources
Arash Mollahosseini et al.
JOURNAL OF ENVIRONMENTAL SCIENCES (2019)
Fast Desalination by Multilayered Covalent Organic Framework (COF) Nanosheets
Wei Zhou et al.
ACS APPLIED MATERIALS & INTERFACES (2019)
Radial distribution functions of water: Models vs experiments
Gaia Camisasca et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Renewable energy-driven desalination opportunities - A case study
Arash Mollahosseini et al.
JOURNAL OF ENVIRONMENTAL MANAGEMENT (2019)
The effect of impurity on the separation of CO2 from N2 by MCM-41: A simulation study
Saeed Khoshhal Salestan et al.
CHEMICAL PHYSICS (2019)
Reactor technologies for biodiesel production and processing: A review
Meisam Tabatabaei et al.
PROGRESS IN ENERGY AND COMBUSTION SCIENCE (2019)
Study on the interaction of ertugliflozin with human serum albumin in vitro by multispectroscopic methods, molecular docking, and molecular dynamics simulation
Wenjing Wang et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2019)
Understanding the Antifouling Mechanism of Zwitterionic Monomer-Grafted Polyvinylidene Difluoride Membranes: A Comparative Experimental and Molecular Dynamics Simulation Study
Zi-Yu Liu et al.
ACS APPLIED MATERIALS & INTERFACES (2019)
Molecular dynamics simulation of cell membrane pore sealing
Lili Zhang et al.
EXTREME MECHANICS LETTERS (2019)
An introduction to zwitterionic polymer behavior and applications in solution and at surfaces
Lewis D. Blackman et al.
CHEMICAL SOCIETY REVIEWS (2019)
Antibiotic Permeation across the Bacterial Outer Membrane Porin
Nandan Haloi et al.
BIOPHYSICAL JOURNAL (2018)
Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: Entropic versus enthalpic factors
Daiane Damasceno Borges et al.
CARBON (2018)
Multilayered graphene oxide membranes for water treatment: A review
Yi Wei et al.
CARBON (2018)
Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations
Jake Wilson et al.
CHEMPHYSCHEM (2018)
Proton conduction of fuel cell polymer membranes: Molecular dynamics simulation
Zhonghao Rao et al.
COMPUTATIONAL MATERIALS SCIENCE (2018)
Molecular dynamics simulation of cross-linked epoxy resin and its interaction energy with graphene under two typical force fields
Yingying Sun et al.
COMPUTATIONAL MATERIALS SCIENCE (2018)
New developments in force fields for biomolecular simulations
Paul S. Nerenberg et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2018)
Effects of Force Field Selection on the Computational Ranking of MOFs for CO2 Separations
Derya Dokur et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2018)
Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models
Haiyang Zhang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties
Alexander D. Wade et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Recent developments in green membrane-based extraction techniques for pharmaceutical and biomedical analysis
Hadi Tabani et al.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS (2018)
Selective Permeability of Carboxysome Shell Pores to Anionic Molecules
Paween Mahinthichaichan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Molecular dynamics simulation as a tool for assessment of drug binding property of human serum albumin
Meenu Narwal et al.
MOLECULAR BIOLOGY REPORTS (2018)
Computing the 3D Radial Distribution Function from Particle Positions: An Advanced Analytic Approach
Bernd A. F. Kopera et al.
ANALYTICAL CHEMISTRY (2018)
Molecular Dynamics Simulation to Reveal Effects of Binder Content on Pt/C Catalyst Coverage in a High-Temperature Polymer Electrolyte Membrane Fuel Cell
Sung Hyun Kwon et al.
ACS APPLIED NANO MATERIALS (2018)
Molecular Dynamics Simulation Study of Polyamide Membrane Structures and RO/FO Water Permeation Properties
Tomohisa Yoshioka et al.
MEMBRANES (2018)
Spectroscopic analysis, docking and molecular dynamics simulation of the interaction of cinnamaldehyde with human serum albumin
Omid Soltanabadi et al.
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY (2018)
Molecular simulations of polyamide membrane materials used in desalination and water reuse applications: Recent developments and future prospects
Harry F. Ridgway et al.
JOURNAL OF MEMBRANE SCIENCE (2017)
Applications of molecular simulations for separation and adsorption in zeolites
Amira Abdelrasoul et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2017)
Renewable energy management and market in Iran: A holistic review on current state and future demands
Arash Mollahosseini et al.
RENEWABLE & SUSTAINABLE ENERGY REVIEWS (2017)
Enhanced water permeability and tunable ion selectivity in subnanometer carbon nanotube porins
Ramya H. Tunuguntla et al.
SCIENCE (2017)
Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation
Aydin Ozcan et al.
CHEMICAL SCIENCE (2017)
Functionalized carbon nanotube (CNT) membrane: progress and challenges
Merry Sianipar et al.
RSC ADVANCES (2017)
Recent progress in carbon quantum dots: synthesis, properties and applications in photocatalysis
Ru Wang et al.
JOURNAL OF MATERIALS CHEMISTRY A (2017)
Electrokinetics desalination of water using fluorinated carbon nanotubes embedded in silicon membrane: Insights from molecular dynamics simulation
Abbas Panahi et al.
CHEMICAL ENGINEERING SCIENCE (2017)
Mechanical, thermal and swelling properties of phosphorylated nanocellulose fibrils/PVA nanocomposite membranes
Muhammad Bilal Khan Niazi et al.
CARBOHYDRATE POLYMERS (2017)
Proton mobility and thermal conductivities of fuel cell polymer membranes: Molecular dynamics simulation
Chenyang Zheng et al.
COMPUTATIONAL MATERIALS SCIENCE (2017)
Molecular dynamics study on water desalination through functionalized nanoporous graphene
Yunhui Wang et al.
CARBON (2017)
Fabrication and Water Treatment Application of Carbon Nanotubes (CNTs)-Based Composite Membranes: A Review
Lining Ma et al.
MEMBRANES (2017)
Temperature dependent mechanical properties of graphene reinforced polymer nanocomposites - A molecular dynamics simulation
Feng Lin et al.
COMPOSITES PART B-ENGINEERING (2017)
Biomimetic Phospholipid Membrane Organization on Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Simulation Study
Nathalie Willems et al.
ACS NANO (2017)
A simple method for the simulation of steady-state diffusion through membranes: pressure-tuned, boundary-driven molecular dynamics
Zoltan Hato et al.
MOLECULAR SIMULATION (2016)
Two-Dimensional-Material Membranes: A New Family of High-Performance Separation Membranes
Gongping Liu et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Molecular simulation of nonfacilitated membrane permeation
Ernest Awoonor-Williams et al.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES (2016)
Labyrinthine water flow across multilayer graphene-based membranes: Molecular dynamics versus continuum predictions
Hiroaki Yoshida et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Molecular Dynamics Study of the Morphology of Hydrated Perfluorosulfonic Acid Polymer Membranes
An-Tsung Kuo et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Functionalized Graphene Nanosheet as a Membrane for Water Desalination Using Applied Electric Fields: Insights from Molecular Dynamics Simulations
Jafar Azamat
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Molecular Dynamics Simulations of CO2/N2 Separation through Two Dimensional Graphene Oxide Membranes
Wen Li et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Molecular Dynamics Simulations of a Poly(ethylene glycol)-Grafted Polyamide Membrane and Its Interaction with a Calcium Alginate Gel
Yuan Xiang et al.
LANGMUIR (2016)
Membrane-based processes for wastewater nutrient recovery: Technology, challenges, and future direction
Ming Xie et al.
WATER RESEARCH (2016)
Molecular dynamic simulations of pressure-driven water transport through polyamide nanofiltration membranes at different membrane densities
Luying Wang et al.
RSC ADVANCES (2016)
Waste polymers recycling in biodiesel as a strategy to simultaneously enhance fuel properties and recycle the waste: realistic simulation and economical assessment approach
Yaser Nabavi Larimi et al.
BIOFUELS-UK (2016)
Compatibility and mechanical properties of BAMO-AMMO/DIANP composites: A molecular dynamics simulation
Junqing Yang et al.
COMPUTATIONAL MATERIALS SCIENCE (2015)
CO2/H2 separation using a highly permeable polyurethane membrane: Molecular dynamics simulation
Morteza Azizi et al.
JOURNAL OF MOLECULAR STRUCTURE (2015)
Water Desalination through Zeolitic Imidazolate Framework Membranes: Significant Role of Functional Groups
Krishna M. Gupta et al.
LANGMUIR (2015)
Water desalination using nanoporous single-layer graphene
Sumedh P. Surwade et al.
NATURE NANOTECHNOLOGY (2015)
Material property prediction of thermoset polymers by molecular dynamics simulations
Chunyu Li et al.
ACTA MECHANICA (2014)
Theoretical studies on the plasticizing effect of DIANP on NC with various esterification degrees
Junqing Yang et al.
COMPUTATIONAL MATERIALS SCIENCE (2014)
Molecular Mechanics
Kenno Vanommeslaeghe et al.
CURRENT PHARMACEUTICAL DESIGN (2014)
Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity
Michael F. Harrach et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Interfacially polymerized thin film nanofiltration membranes on TiO2 coated polysulfone substrate
Arash Mollahosseini et al.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY (2014)
Structure and dynamics of water confined in a polyamide reverse-osmosis membrane: A molecular-simulation study
Minxia Ding et al.
JOURNAL OF MEMBRANE SCIENCE (2014)
Molecular modeling of poly(benzoxazole-co-imide) membranes: A structure characterization and performance investigation
Kai-Shiun Chang et al.
JOURNAL OF MEMBRANE SCIENCE (2014)
Building Force Fields: An Automatic, Systematic, and Reproducible Approach
Lee-Ping Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Ultrathin Graphene Nanofiltration Membrane for Water Purification
Yi Han et al.
ADVANCED FUNCTIONAL MATERIALS (2013)
A new concept in polymeric thin-film composite nanofiltration membranes with antibacterial properties
Arash Mollahosseini et al.
BIOFOULING (2013)
Nonequilibrium molecular dynamics simulation of pressure-driven water transport through modified CNT membranes
Luying Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Molecular dynamics simulations of metal-organic frameworks as membranes for gas mixtures separation
Fredy A. Cabrales-Navarro et al.
JOURNAL OF MEMBRANE SCIENCE (2013)
Molecular dynamics simulations in membrane-based water treatment processes: A systematic overview
Hannah Ebro et al.
JOURNAL OF MEMBRANE SCIENCE (2013)
Molecular Dynamics Simulations of Human Serum Albumin and Role of Disulfide Bonds
Maria Monica Castellanos et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2013)
Properties of a water layer on hydrophilic and hydrophobic self-assembled monolayer surfaces: A molecular dynamics study
Li EnZe et al.
SCIENCE CHINA-CHEMISTRY (2013)
Ionic conductivity in a chitosan membrane for a PEM fuel cell using molecular dynamics simulation
Thongchai Srinophakun et al.
CARBOHYDRATE POLYMERS (2012)
Interaction between single-walled carbon nanotubes and polymers: A molecular dynamics simulation study with reactive force field
Esmaeil Zaminpayma et al.
COMPUTATIONAL MATERIALS SCIENCE (2012)
Novel functionalized carbon nanotubes for improving the surface properties and performance of polyethersulfone (PES) membrane
Ahmad Rahimpour et al.
DESALINATION (2012)
The effect of silver nanoparticle size on performance and antibacteriality of polysulfone ultrafiltration membrane
Arash Mollahosseini et al.
DESALINATION (2012)
Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models
David J. Huggins
JOURNAL OF CHEMICAL PHYSICS (2012)
Improved Mechanical Properties of Zwitterionic Hydrogels with Hydroxyl Groups
Yi He et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Freezing of Water Confined at the Nanoscale
F. G. Alabarse et al.
PHYSICAL REVIEW LETTERS (2012)
Structure and Orientation of Interfacial Water Determine Atomic Force Microscopy Results: Insights from Molecular Dynamics Simulations
Dimitrios Argyris et al.
ACS NANO (2011)
Treatment of oily wastewater produced by washing of gasoline reserving tanks using self-made and commercial nanofiltration membranes
Ahmad Rahimpour et al.
DESALINATION (2011)
Depth Heterogeneity of Fully Aromatic Polyamide Active Layers in Reverse Osmosis and Nanofiltration Membranes
Orlando Coronell et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2011)
Zeolitic imidazolate framework-8 as a reverse osmosis membrane for water desalination: Insight from molecular simulation
Zhongqiao Hu et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Fast analysis of molecular dynamics trajectories with graphics processing units-Radial distribution function histogramming
Benjamin G. Levine et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2011)
Cavity size, sorption and transport characteristics of thermally rearranged (TR) polymers
Yingying Jiang et al.
POLYMER (2011)
Binding of blood proteins to carbon nanotubes reduces cytotoxicity
Cuicui Ge et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Review on modeling development for multiscale chemical reactions coupled transport phenomena in solid oxide fuel cells
Martin Andersson et al.
APPLIED ENERGY (2010)
Process based reconstruction and simulation of a three-dimensional fuel cell catalyst layer
N. A. Siddique et al.
ELECTROCHIMICA ACTA (2010)
Temperature Dependence of Protein Dynamics Simulated with Three Different Water Models
Dennis C. Glass et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Free volume and polymeric structure analyses of aromatic polyamide membranes: A molecular simulation and experimental study
Kai-Shiun Chang et al.
JOURNAL OF MEMBRANE SCIENCE (2010)
Predicting Water Sorption and Volume Swelling in Dense Polymer Systems via Computer Simulation
Henning Hoerstermann et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Water Transport through Ultrathin Graphene
Myung E. Suk et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Freezing, melting and structure of ice in a hydrophilic nanopore
Emily B. Moore et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Exploring Transmembrane Diffusion Pathways With Molecular Dynamics
Yi Wang et al.
PHYSIOLOGY (2010)
Molecular dynamics simulation of diffusion and permeation of gases in polystyrene
Farkhondeh Mozaffari et al.
POLYMER (2010)
Molecular dynamics simulations on the interaction between polymers and hydroxyapatite with and without coupling agents
Hong-ping Zhang et al.
ACTA BIOMATERIALIA (2009)
Effects of background cations on the fouling of polyethersulfone membranes by natural organic matter: Experimental and molecular modeling study
Won-Young Ahn et al.
JOURNAL OF MEMBRANE SCIENCE (2008)
Design of a next generation force field: The X-POL potential
Wangshen Xie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Evaluation of molecular mechanics calculated binding energies for isolated and monolayer organic molecules on graphite
Thomas R. Rybolt et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE (2007)
Investigation on AFM-based micro/nano-CNC machining system
Yongda Yan et al.
INTERNATIONAL JOURNAL OF MACHINE TOOLS & MANUFACTURE (2007)
Swelling of polymeric membranes in room temperature ionic liquids
P. Izak et al.
JOURNAL OF MEMBRANE SCIENCE (2007)
Molecular dynamics simulations of freezing of water and salt solutions
Lubos Vrbka et al.
JOURNAL OF MOLECULAR LIQUIDS (2007)
Molecular dynamics simulation of hydroxyapatite-polyacrylic acid interfaces
Rahul Bhowmik et al.
POLYMER (2007)
Molecular dynamics simulation of processing using AFM pin tool
Y. D. Yan et al.
APPLIED SURFACE SCIENCE (2006)
Molecular dynamics: Survey of methods for simulating the activity of proteins
Stewart A. Adcock et al.
CHEMICAL REVIEWS (2006)
A molecular dynamics study of the effect of side-chains on mobility in a polymer host
J Karo et al.
SOLID STATE IONICS (2005)
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems
WL Jorgensen et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
The melting temperature of the most common models of water
C Vega et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Atomistically modeling the chemical potential of small molecules in dense systems
G Dömötör et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Surface resistance to permeation through the silicalite single crystal membrane: Variation with permeant
MG Ahunbay et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Swelling and morphology of the skin layer of polyamide composite membranes: An atomic force microscopy study
V Freger
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2004)
Molecular dynamics of biological macromolecules: A brief history and perspective
M Karplus
BIOPOLYMERS (2003)
Molecular dynamics simulation of the effect of a side chain on the dynamics of the amorphous LiPF6-PEO system
A Hektor et al.
JOURNAL OF MATERIALS CHEMISTRY (2003)
Solvent compatibility of poly(dimethylsiloxane)-based microfluidic devices
JN Lee et al.
ANALYTICAL CHEMISTRY (2003)
The diffusion process of methane through a silicalite single crystal membrane
MG Ahunbay et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
Comparison of atomic-level simulation methods for computing thermal conductivity
PK Schelling et al.
PHYSICAL REVIEW B (2002)
Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing
M Matsumoto et al.
NATURE (2002)
Molecular dynamics simulation of microstructure and molecular mobilities in swollen Nafion membranes
A Vishnyakov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Molecular dynamics simulation of nafion oligomer solvation in equimolar methanol-water mixture
A Vishnyakov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Effect of pressure, membrane thickness, and placement of control volumes on the flux of methane through thin silicalite membranes: A dual control volume grand canonical molecular dynamics study
MG Martin et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Confinement effects on freezing and melting
HK Christenson
JOURNAL OF PHYSICS-CONDENSED MATTER (2001)
Molecular dynamics study of the IIA binding site in human serum albumin:: Influence of the protonation state of Lys195 and Lys199
N Díaz et al.
JOURNAL OF MEDICINAL CHEMISTRY (2001)
Solubility of water in polymers - atomistic simulations
B Nick et al.
COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE (2001)
Solubilities of small molecules in polyethylene evaluated by a test-particle-insertion method
M Fukuda
JOURNAL OF CHEMICAL PHYSICS (2000)