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GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
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Outgoing claims: the papers this work cites, builds on, or argues with.
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LINCS: A linear constraint solver for molecular simulations
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Improving efficiency of large time-scale molecular dynamics simulations of hydrogen-rich systems
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Scalable molecular dynamics with NAMD
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Speeding up parallel GROMACS on high‐latency networks
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Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
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GROMACS 3.0: a package for molecular simulation and trajectory analysis
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Systolic loop methods for molecular dynamics simulation using multiple transputers
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Molecular dynamics simulations on distributed memory machines
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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
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A fast algorithm for particle simulations
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ESPResSo—an extensible simulation package for research on soft matter systems
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Zonal methods for the parallel execution of range-limited N-body simulations
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Blue Matter, an application framework for molecular simulation on Blue Gene
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P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation
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The missing term in effective pair potentials
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A Kirkwood–Buff derived force field for sodium chloride in water
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The midpoint method for parallelization of particle simulations
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A common, avoidable source of error in molecular dynamics integrators
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Crystal Structure of a Mammalian Voltage-Dependent Shaker Family K + Channel
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NAMD: a Parallel, Object-Oriented Molecular Dynamics Program
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Heterofission Mechanism for Pure Organic Room Temperature Phosphorescence
inferred← citeshttps://doi.org/10.1002/adom.202301937openalex-snapshot
Molecular Insight into the Water‐Induced Enhancement of Room‐Temperature Phosphorescence in Organic Aggregates
inferred← citeshttps://doi.org/10.1002/adom.202500749openalex-snapshot
Multiscale Simulations Reveal the Mechanism of Host‐Induced Room‐Temperature Phosphorescence in Multiple Resonance Emitters
inferred← citeshttps://doi.org/10.1002/adsc.201100397openalex-snapshot
Conformational Changes of Lipases in Aqueous Media: A Comparative Computational Study and Experimental Implications
inferred← citeshttps://doi.org/10.1002/adsc.201900055openalex-snapshot
Functionalization of Enzymatically Synthesized Rigid Poly(itaconate)s via Post‐Polymerization Aza‐Michael Addition of Primary Amines
inferred← citeshttps://doi.org/10.1002/adsc.202100597openalex-snapshot
Modification of the Enantioselectivity of Biocatalytic meso‐Desymmetrization for Synthesis of Both Enantiomers of cis‐1,2‐Disubstituted Cyclohexane by Amidase Engineering
inferred← citeshttps://doi.org/10.1002/adts.201800024openalex-snapshot
Polymorphism of Syndiotactic Polystyrene Crystals from Multiscale Simulations
inferred← citeshttps://doi.org/10.1002/adts.201800091openalex-snapshot
Rationalizing Small‐Molecule Donor Design toward High‐Performance Organic Solar Cells: Perspective from Molecular Architectures
inferred← citeshttps://doi.org/10.1002/adts.201900053openalex-snapshot
Mimicking the Dissolution Mechanisms of pH‐Responsive Drug Release Formulations in Atomistic MD Simulations
inferred← citeshttps://doi.org/10.1002/adts.201900113openalex-snapshot
MPMC and MCMD: Free High‐Performance Simulation Software for Atomistic Systems
inferred← citeshttps://doi.org/10.1002/adts.202000302openalex-snapshot
Bidimensional H‐Bond Network Promotes Structural Order and Electron Transport in BPyMPMs Molecular Semiconductor
inferred← citeshttps://doi.org/10.1002/adts.202100012openalex-snapshot
All‐Atom Simulations and Free‐Energy Calculations of Antibodies Bound to the Spike Protein of SARS‐CoV‐2: The Binding Strength and Multivalent Hydrogen‐Bond Interactions
inferred← citeshttps://doi.org/10.1002/adts.202100226openalex-snapshot
Modeling of n‐Alkanes on Calcite/Dolomite by Molecular Dynamics Simulations and First‐Principles Calculations
inferred← citeshttps://doi.org/10.1002/adts.70454openalex-snapshot
The Comparison of Ionic Aggregate Structure and Structural Morphology of Polyether‐Ester‐Sulfonate Copolymer Ionomers With Lithium and Sodium Counterions
inferred← citeshttps://doi.org/10.1002/advs.201700356openalex-snapshot
Exploitation of the Large‐Area Basal Plane of MoS2 and Preparation of Bifunctional Catalysts through On‐Surface Self‐Assembly
inferred← citeshttps://doi.org/10.1002/advs.202104630openalex-snapshot
In Situ Fabrication of Cuprous Selenide Electrode via Selenization of Copper Current Collector for High‐Efficiency Potassium‐Ion and Sodium‐Ion Storage
inferred← citeshttps://doi.org/10.1002/advs.202202336openalex-snapshot
Evidence and Impacts of Nanoplastic Accumulation on Crop Grains
inferred← citeshttps://doi.org/10.1002/advs.202302650openalex-snapshot
Tuning the Coherent Propagation of Organic Exciton‐Polaritons through the Cavity Q‐factor
inferred← citeshttps://doi.org/10.1002/advs.202303195openalex-snapshot
A Competitive High‐Throughput Screening Platform for Designing Polylactic Acid‐Specific Binding Peptides
inferred← citeshttps://doi.org/10.1002/advs.202306112openalex-snapshot
A Methylazanediyl Bisacetamide Derivative Sensitizes Staphylococcus aureus Persisters to a Combination of Gentamicin And Daptomycin
inferred← citeshttps://doi.org/10.1002/advs.202308435openalex-snapshot
In Silico Discovery of Stapled Peptide Inhibitor Targeting the Nur77‐PPARγ Interaction and Its Anti‐Breast‐Cancer Efficacy
inferred← citeshttps://doi.org/10.1002/advs.202308915openalex-snapshot
Systematic Selection of High‐Affinity ssDNA Sequences to Carbon Nanotubes
inferred← citeshttps://doi.org/10.1002/advs.202309020openalex-snapshot
Self‐Assembling Anti‐Freezing Lamellar Nanostructures in Subzero Temperatures
inferred← citeshttps://doi.org/10.1002/advs.202309602openalex-snapshot
Structural Evolution of Bacterial Polyphosphate Degradation Enzyme for Phosphorus Cycling
inferred← citeshttps://doi.org/10.1002/advs.202309907openalex-snapshot
A Membrane‐Targeting Aggregation‐Induced Emission Probe for Monitoring Lipid Droplet Dynamics in Ischemia/Reperfusion‐Induced Cardiomyocyte Ferroptosis
inferred← citeshttps://doi.org/10.1002/advs.202416266openalex-snapshot
Shape‐Selective Molecular Separations Enabled by Rigid and Interconnected Confinements Engineered in Conjugated Microporous Polymer Membranes
inferred← citeshttps://doi.org/10.1002/advs.202416686openalex-snapshot
Wood Biomolecules as Agricultural Adjuvants for Effective Suppression of Droplet Rebound from Plant Foliage
inferred← citeshttps://doi.org/10.1002/advs.202503358openalex-snapshot
Strategic Design of Aptamer‐Guided Aggregation‐Induced Emission Nanoparticles for Targeted Photodynamic Therapy in Breast Cancer
inferred← citeshttps://doi.org/10.1002/advs.202510009openalex-snapshot
High Electron Charge Carrier Mobility in the Nematic Phase of a Roof‐Shaped Nematogen with Optimum Molecular Biaxiality
inferred← citeshttps://doi.org/10.1002/advs.202514322openalex-snapshot
Enhancing Cycling Stability of Aqueous Aluminum‐Metal Batteries via LaCl 3 ‐Modulated Interfacial Reactions
inferred← citeshttps://doi.org/10.1002/advs.202517146openalex-snapshot
Hydrogen‐Bonding Networks Enabled by Trace Water for Morphological Design in Ternary Organic Solar Cells
inferred← citeshttps://doi.org/10.1002/aelm.201500217openalex-snapshot
The Evidence for Fullerene Aggregation in High‐Performance Small‐Molecule Solar Cells by Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1002/aelm.201800366openalex-snapshot
Rigorous Characterization and Predictive Modeling of Hole Transport in Amorphous Organic Semiconductors
inferred← citeshttps://doi.org/10.1002/aenm.201803926openalex-snapshot
Charge‐Transfer States at Organic–Organic Interfaces: Impact of Static and Dynamic Disorders
inferred← citeshttps://doi.org/10.1002/aenm.202203547openalex-snapshot
Enabling All‐Solid‐State Li Metal Batteries Operated at 30 °C by Molecular Regulation of Polymer Electrolyte
inferred← citeshttps://doi.org/10.1002/aenm.202401979openalex-snapshot
Anionic Aggregates Induced Interphase Chemistry Regulation toward Wide‐Temperature Silicon‐Based Batteries
inferred← citeshttps://doi.org/10.1002/aenm.202402778openalex-snapshot
Polymorph‐Dependent Multi‐Level Supramolecular Self‐Assembly and Local Charge Transport of a Conjugated Polymer in Solution and Solid States
inferred← citeshttps://doi.org/10.1002/aenm.202403124openalex-snapshot
Predicting Molecular Ordering in Deposited Molecular Films
inferred← citeshttps://doi.org/10.1002/aenm.202405676openalex-snapshot
Novel Zwitterionic Polyurethane‐in‐Salt Electrolytes with High Ion Conductivity, Elasticity, and Adhesion for High‐Performance Solid‐State Lithium Metal Batteries
inferred← citeshttps://doi.org/10.1002/aenm.202503420openalex-snapshot
Enhanced Anion‐Coordination Solvation Structure in High‐Voltage Electrolyte Enables Wide‐Temperature and Fast‐Charging Lithium Metal Batteries
inferred← citeshttps://doi.org/10.1002/agt2.434openalex-snapshot
A pH‐responsive nanoparticle delivery system containing dihydralazine and doxorubicin‐based prodrug for enhancing antitumor efficacy
inferred← citeshttps://doi.org/10.1002/agt2.536openalex-snapshot
Interaction between amylose, fatty acid, and β‐lactoglobulin to study multiple biomacromolecules self‐assembly and application
inferred← citeshttps://doi.org/10.1002/agt2.664openalex-snapshot
Intrinsic role of alkyl side chains in disorder, aggregates, and carrier mobility of nonfullerene acceptors for organic solar cells: A multiscale theoretical study
inferred← citeshttps://doi.org/10.1002/agt2.70285openalex-snapshot
Engineering an Anaerobic Microenvironment to Empower Hydrogenase‐Catalyzed Hydrogen Therapy for Diabetic Wound Healing
inferred← citeshttps://doi.org/10.1002/agt2.729openalex-snapshot
PM6/L8‐BO Thin Films through Layer‐by‐Layer Engineering: Formation Mechanism, Energetic Disorder, and Carrier Mobility
inferred← citeshttps://doi.org/10.1002/aic.12718openalex-snapshot
Prediction of the n‐hexane/water and 1‐octanol/water partition coefficients for environmentally relevant compounds using molecular simulation
inferred← citeshttps://doi.org/10.1002/aic.14009openalex-snapshot
Ionic Liquid Confined in Nafion: Toward Molecular‐Level Understanding
inferred← citeshttps://doi.org/10.1002/aic.14020openalex-snapshot
Predicting the Solubility of Solid Phenanthrene: A Combined Molecular Simulation and Group Contribution Approach
inferred← citeshttps://doi.org/10.1002/aic.14220openalex-snapshot
Molecular and thermodynamic basis for EGCG‐Keratin interaction‐part I: Molecular dynamics simulations
inferred← citeshttps://doi.org/10.1002/aic.14621openalex-snapshot
Multiscale modeling of protein adsorption and transport in macroporous and polymer‐grafted ion exchangers
inferred← citeshttps://doi.org/10.1002/aic.14859openalex-snapshot
Rapid prediction of solvation free energy and vapor pressure of liquid and solid from molecular dynamics simulation
inferred← citeshttps://doi.org/10.1002/aic.15290openalex-snapshot
A novel multiscale approach for rapid prediction of phase behaviors with consideration of molecular conformations
inferred← citeshttps://doi.org/10.1002/aic.15594openalex-snapshot
Effect of small amount of water on the dynamics properties and microstructures of ionic liquids
inferred← citeshttps://doi.org/10.1002/aic.15798openalex-snapshot
Effects of protein properties on adsorption and transport in polymer‐grafted ion exchangers: A multiscale modeling study
inferred← citeshttps://doi.org/10.1002/aic.16988openalex-snapshot
Predicting chemical reaction equilibria in molten carbonate fuel cells via molecular simulations
inferred← citeshttps://doi.org/10.1002/aic.17103openalex-snapshot
Molecular simulations on the hydration and underwater oleophobicity of zwitterionic self‐assembled monolayers
inferred← citeshttps://doi.org/10.1002/aic.17571openalex-snapshot
Multiscale modeling of ion transport in porous electrodes
inferred← citeshttps://doi.org/10.1002/aic.17948openalex-snapshot
Enhanced compatibility and selectivity in mixed matrix membranes for propylene/propane separation
inferred← citeshttps://doi.org/10.1002/aic.18455openalex-snapshot
The effect of different solvents on the formation of large‐area MOF membranes
inferred← citeshttps://doi.org/10.1002/aic.18511openalex-snapshot
Experimental and molecular insights on the regulatory effects of solvent on CaC2 reaction activity
inferred← citeshttps://doi.org/10.1002/aic.70161openalex-snapshot
Alkaline water electrolysis‐driven osmotic membrane distillation for concentrating organic aqueous solution
inferred← citeshttps://doi.org/10.1002/aic.70261openalex-snapshot
Thermodynamic and molecular insights into CO 2 absorption using linear carboxylic esters
inferred← citeshttps://doi.org/10.1002/aic.70661openalex-snapshot
Making imprinted polymers work in water: Engineering interfaces for better resveratrol separation
inferred← citeshttps://doi.org/10.1002/aisy.202200016openalex-snapshot
Machine Learning‐Enabled Smart Gas Sensing Platform for Identification of Industrial Gases
inferred← citeshttps://doi.org/10.1002/ajoc.202400021openalex-snapshot
Novel Isoxazolylpyrimidine Derivatives: Design, Synthesis, Antifungal Activity and In‐Silico Studies
inferred← citeshttps://doi.org/10.1002/amp2.10014openalex-snapshot
Virtual process engineering on a three‐dimensional circulating fluidized bed with multiscale parallel computation
inferred← citeshttps://doi.org/10.1002/ange.201002665openalex-snapshot
Topology Selection and Tautoleptic Aggregation: Formation of an Enantiomerically Pure Supramolecular Belt over a Helix
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