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Calculating potentials of mean force from steered molecular dynamics simulations
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Equilibrium statistical mechanics
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New insight on the interfacial behavior between graphene-based membranes and protonated silicon-dioxide via molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.apsusc.2024.159692openalex-snapshot
Towards H2 production from water and ethanol interactions on hydrated TiO2(101): Insights from ReaxFF molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.apsusc.2026.165859openalex-snapshot
Salinity-dependent organic fouling mechanism: insights from membrane modeling with distinct surface properties
inferred← citeshttps://doi.org/10.1016/j.bbagen.2014.08.013openalex-snapshot
A molecular simulation protocol to avoid sampling redundancy and discover new states
inferred← citeshttps://doi.org/10.1016/j.bbagen.2014.09.019openalex-snapshot
Effect of external pulling forces on the length distribution of peptides
inferred← citeshttps://doi.org/10.1016/j.bbamem.2013.03.008openalex-snapshot
Glycerol modulates water permeation through Escherichia coli aquaglyceroporin GlpF
inferred← citeshttps://doi.org/10.1016/j.bbamem.2019.183059openalex-snapshot
Fine tuning of the photosystem II major antenna mobility within the thylakoid membrane of higher plants
inferred← citeshttps://doi.org/10.1016/j.bbapap.2017.08.008openalex-snapshot
Computational membrane biophysics: From ion channel interactions with drugs to cellular function
inferred← citeshttps://doi.org/10.1016/j.bbapap.2022.140757openalex-snapshot
Molecular simulations of proteins: From simplified physical interactions to complex biological phenomena
inferred← citeshttps://doi.org/10.1016/j.bbrc.2024.151140openalex-snapshot
Integrated computational biophysics approach for drug discovery against Nipah virus
inferred← citeshttps://doi.org/10.1016/j.biomaterials.2009.01.024openalex-snapshot
On the spontaneous encapsulation of proteins in carbon nanotubes
inferred← citeshttps://doi.org/10.1016/j.biomaterials.2014.06.033openalex-snapshot
Computer simulation of the role of protein corona in cellular delivery of nanoparticles
inferred← citeshttps://doi.org/10.1016/j.bpc.2008.02.017openalex-snapshot
Study on the mechanism of the BtuF periplasmic-binding protein for vitamin B12
inferred← citeshttps://doi.org/10.1016/j.bpc.2010.05.014openalex-snapshot
Free-energy landscape of glycerol permeation through aquaglyceroporin GlpF determined from steered molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.bpc.2010.10.008openalex-snapshot
In silico experiments of single-chain antibody fragment against drugs of abuse
inferred← citeshttps://doi.org/10.1016/j.bpc.2012.09.004openalex-snapshot
In silico study of Aquaporin V: Effects and affinity of the central pore-occluding lipid
inferred← citeshttps://doi.org/10.1016/j.bpc.2015.01.004openalex-snapshot
Erythritol predicted to inhibit permeation of water and solutes through the conducting pore of P. falciparum aquaporin
inferred← citeshttps://doi.org/10.1016/j.bpc.2018.03.006openalex-snapshot
Molecular dynamics analysis of stabilities of the telomeric Watson-Crick duplex and the associated i-motif as a function of pH and temperature
inferred← citeshttps://doi.org/10.1016/j.bpc.2019.106173openalex-snapshot
Mechanism of unfolding and relative stabilities of G-quadruplex and I-motif noncanonical DNA structures analyzed in biased molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.bpj.2008.12.3952openalex-snapshot
Mechanism and Energetics of Charybdotoxin Unbinding from a Potassium Channel from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1016/j.bpj.2009.01.052openalex-snapshot
The Effect of Different Force Applications on the Protein-Protein Complex Barnase-Barstar
inferred← citeshttps://doi.org/10.1016/j.bpj.2009.11.004openalex-snapshot
Equilibrium Sampling for Biomolecules under Mechanical Tension
inferred← citeshttps://doi.org/10.1016/j.bpj.2009.12.4192openalex-snapshot
Tertiary and Secondary Structure Elasticity of a Six-Ig Titin Chain
inferred← citeshttps://doi.org/10.1016/j.bpj.2011.08.038openalex-snapshot
Characterizing and Controlling the Motion of ssDNA in a Solid-State Nanopore
inferred← citeshttps://doi.org/10.1016/j.bpj.2012.07.056openalex-snapshot
Elucidating the Locking Mechanism of Peptides onto Growing Amyloid Fibrils through Transition Path Sampling
inferred← citeshttps://doi.org/10.1016/j.bpj.2017.01.020openalex-snapshot
Opposing Intermolecular Tuning of Ca2+ Affinity for Calmodulin by Neurogranin and CaMKII Peptides
inferred← citeshttps://doi.org/10.1016/j.bpj.2017.03.014openalex-snapshot
Mapping Ryanodine Binding Sites in the Pore Cavity of Ryanodine Receptors
inferred← citeshttps://doi.org/10.1016/j.bpj.2017.09.034openalex-snapshot
The Photosystem II Subunit S under Stress
inferred← citeshttps://doi.org/10.1016/j.bpj.2021.03.017openalex-snapshot
Energetics and structure of alanine-rich α-helices via adaptive steered molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.bpj.2021.10.007openalex-snapshot
Role of salt-bridging interactions in recognition of viral RNA by arginine-rich peptides
inferred← citeshttps://doi.org/10.1016/j.bpj.2022.01.028openalex-snapshot
Mechanical force can enhance c-Src kinase activity by impairing autoinhibition
inferred← citeshttps://doi.org/10.1016/j.bpj.2022.11.2941openalex-snapshot
Correlation between chemical denaturation and the unfolding energetics of Acanthamoeba actophorin
inferred← citeshttps://doi.org/10.1016/j.bpj.2023.01.032openalex-snapshot
Allosteric modulation of α1β3γ2 GABAA receptors by farnesol through the neurosteroid sites
inferred← citeshttps://doi.org/10.1016/j.bpj.2023.03.031openalex-snapshot
Inferring equilibrium transition rates from nonequilibrium protocols
inferred← citeshttps://doi.org/10.1016/j.bpj.2026.09.036openalex-snapshot
Role of ligand-dependent conformational modulation of TNPO3 HEAT-repeat solenoid in nuclear import
inferred← citeshttps://doi.org/10.1016/j.carbon.2024.119812openalex-snapshot
Innovative fabrication of CNT/SiC composite fibers via impregnation-wet twisting-pyrolysis: Advancements in strength, conductivity, and EMI shielding
inferred← citeshttps://doi.org/10.1016/j.ccr.2017.03.019openalex-snapshot
Selective ion binding and transport by membrane proteins – A computational perspective
inferred← citeshttps://doi.org/10.1016/j.chemphys.2004.05.019openalex-snapshot
Molecular dynamics simulations of substrate channeling through an α–β barrel protein
inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.08.038openalex-snapshot
Influence of subunit structure on the oligomerization state of light-harvesting complexes: A free energy calculation study
inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.08.047openalex-snapshot
Nonequilibrium molecular dynamics simulation of a photoswitchable peptide
inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.08.054openalex-snapshot
Calculating zeros: Non-equilibrium free energy calculations
inferred← citeshttps://doi.org/10.1016/j.chemphys.2010.07.009openalex-snapshot
Energy dissipation asymmetry in the non equilibrium folding/unfolding of the single molecule alanine decapeptide
inferred← citeshttps://doi.org/10.1016/j.chemphyslip.2018.08.002openalex-snapshot
Capstan-like mechanism in hyaluronan–phospholipid systems
inferred← citeshttps://doi.org/10.1016/j.chempr.2019.06.014openalex-snapshot
Plasmonic Photocatalysis of Urea Oxidation and Visible-Light Fuel Cells
inferred← citeshttps://doi.org/10.1016/j.chroma.2013.02.040openalex-snapshot
Molecular simulation studies of reversed-phase liquid chromatography
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2013.03.067openalex-snapshot
Wetting behavior of water droplet on solid surfaces in solvent environment: A molecular simulation study
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2015.03.002openalex-snapshot
Molecular dynamics simulation study of sodium dodecyl sulfate micelle: Water penetration and sodium dodecyl sulfate dissociation
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2021.127807openalex-snapshot
Molecular dynamics simulation of the interfacial wetting behavior of brine/sandstone with different salinities
inferred← citeshttps://doi.org/10.1016/j.commatsci.2014.10.023openalex-snapshot
Multiscale modeling of polymer-matrix composites
inferred← citeshttps://doi.org/10.1016/j.commatsci.2019.109487openalex-snapshot
The wetting characteristics of copper droplets on tungsten surfaces on atomic scale: A molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.109888openalex-snapshot
Atomistic simulation of interfacial properties and damage mechanism in graphene nanoplatelet/epoxy composites
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2022.107796openalex-snapshot
In silico study of selective inhibition mechanism of S-adenosyl-L-methionine analogs for human DNA methyltransferase 3A
inferred← citeshttps://doi.org/10.1016/j.compgeo.2023.105971openalex-snapshot
Insight into enhancing foundation stability with rubber-soil mixtures: A nanofriction study
inferred← citeshttps://doi.org/10.1016/j.compgeo.2024.106158openalex-snapshot
Mechanical resistance behind fiber-reinforced polymer pile: Role of clay minerals
inferred← citeshttps://doi.org/10.1016/j.compositesb.2012.09.079openalex-snapshot
Effects of the dispersion of polymer wrapped two neighbouring single walled carbon nanotubes (SWNTs) on nanoengineering load transfer
inferred← citeshttps://doi.org/10.1016/j.compositesb.2013.11.014openalex-snapshot
Stochastic predictions of interfacial characteristic of polymeric nanocomposites (PNCs)
inferred← citeshttps://doi.org/10.1016/j.compositesb.2016.10.030openalex-snapshot
Understanding the effect of temperature on the interfacial behavior of CFRP-wood composite via molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.compositesb.2025.112337openalex-snapshot
Dissolution of cations in C-(N,K-)A-S-H gels at the nanoscale
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.06.012openalex-snapshot
Polymer folding via external potentials in ab-initio calculations
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2023.133454openalex-snapshot
Effects of loading rates on interfacial adhesion between aggregates and asphalt binders
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.01.078openalex-snapshot
Application of Jarzynski’s equality in simple versus complex systems
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.04.009openalex-snapshot
Forging the missing link in free energy estimations: λ-WHAM in thermodynamic integration, overlap histogramming, and free energy perturbation
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.02.071openalex-snapshot
Photoexcitation free energies of solvated molecules from raw absorption spectra: Can a Jarzynski-like equality be employed?
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.08.049openalex-snapshot
Influence of ionization states of antigen on anti-fluorescein antibodies
inferred← citeshttps://doi.org/10.1016/j.cplett.2015.06.027openalex-snapshot
Nanomechanics of PCNA: A protein-made DNA sliding clamp
inferred← citeshttps://doi.org/10.1016/j.cplett.2019.136701openalex-snapshot
Exploring indole channeling in tryptophan synthase using steered molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.cplett.2022.139518openalex-snapshot
The approach of alkali ions towards an electrode surface – A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.cplett.2024.141145openalex-snapshot
The Jarzynski binding free energy can effectively rank ligand-protein affinities in inadequate samplings
inferred← citeshttps://doi.org/10.1016/j.cplett.2024.141819openalex-snapshot
Molecular dynamics study on the intramolecular chain-folding pathway at early stage of constrained polymer crystallization
inferred← citeshttps://doi.org/10.1016/j.crhy.2007.04.010openalex-snapshot
Comparison of far-from-equilibrium work relations
inferred← citeshttps://doi.org/10.1016/j.csbj.2017.01.003openalex-snapshot
Biobetters From an Integrated Computational/Experimental Approach
inferred← citeshttps://doi.org/10.1016/j.cscm.2025.e05363openalex-snapshot
Functional group selection and topological effects in concrete transport inhibitors: Nano-mechanisms and design principles
inferred← citeshttps://doi.org/10.1016/j.drudis.2017.10.002openalex-snapshot
Molecular dynamics simulation strategies for designing carbon-nanotube-based targeted drug delivery
inferred← citeshttps://doi.org/10.1016/j.electacta.2009.02.050openalex-snapshot
Computer simulation and SERR detection of cytochrome c dynamics at SAM-coated electrodes
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