European journal of medicinal chemistry

Bioorganic chemistry

Scientific reports

Nanomaterials (Basel, Switzerland)

BMC Bioinformatics

Molecular diversity

Computers in biology and medicine

advanced materials (deerfield beach, fla)

journal of molecular modeling

Data in brief

journal of chromatography a

Science advances

journal of molecular graphics & modelling

Computational biology and chemistry

ground water

Anatolian journal of cardiology

Journal of nanoscience and nanotechnology

Journal of biomolecular structure & dynamics

the journal of physical chemistry a

Proteins

journal of computer-aided molecular design

Journal of the Air & Waste Management Association (1995)

Parasites & vectors

Journal of chemical information and modeling

protein engineering, design & selection : peds

ieee transactions on visualization and computer graphics

faseb journal : official publication of the federation of american societies for experimental biology

Frontiers in molecular biosciences

simulation in healthcare : journal of the society for simulation in healthcare

molecular therapy oncolytics

Zhonghua bing li xue za zhi = Chinese journal of pathology

[1] Pharmacoinformatics-based identification of potential bioactive compounds against Ebola virus protein VP24.

[2] SNP2SIM: a modular workflow for standardizing molecular simulation and functional analysis of protein variants.

[3] Potential inhibitors of the enzyme acetylcholinesterase and juvenile hormone with insecticidal activity: study of the binding mode via docking and molecular dynamics simulations.

[4] Structural dataset from microsecond-long simulations of yeast mitofusin Fzo1 in the context of membrane docking.

[5] Understanding adsorption behavior of α-chymotrypsin onto cation exchanger using all-atom molecular dynamics simulations.

[6] Computational design, synthesis and evaluation of new sulphonamide derivatives targeting HIV-1 gp120.

[7] and MD Simulation Study to Explore Physicochemical Parameters for Antibacterial Peptide to Become Potent Anticancer Peptide.

[8] Free-energy landscape of molecular interactions between endothelin 1 and human endothelin type B receptor: fly-casting mechanism.

[9] Analysis of Soft Tissue Materials for Simulation Development.

[10] Shallow Sand Equations: Real-Time Height Field Simulation of Dry Granular Flows.

[11] High-Performance Analysis of Biomolecular Containers to Measure Small-Molecule Transport, Transbilayer Lipid Diffusion, and Protein Cavities.

[12] Three-dimensional cellular automaton simulation of coupled hydrogen porosity and microstructure during solidification of ternary aluminum alloys.

[13] Pharmacophore-based designing of putative ROS-1 targeting agents for NSCLC.

[14] AMBER parameters and topology data of 2-pentylpyrrole adduct of arginine with 4-hydroxy-2-nonenal.

[15] Highly Charge Transport Thermally Activated Delayed Fluorescence Host Materials Based on Benzimidazole-Acridine Derivatives.

[16] Vibrational Spectra of the Ruthenium-Tris-Bipyridine Dication and Its Reduced Form in Vacuo.

[17] Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects.

[18] Exploiting equilibrium-kinetic synergetic effect for separation of ethylene and ethane in a microporous metal-organic framework.

[19] Glyphosate adsorption on C fullerene in aqueous medium for water reservoir depollution.

[20] Synthesis, biological evaluation and molecular dynamics studies of 1,2,4-triazole clubbed Mannich bases.

[21] Computational Design of a Carbon Nanotube Fluorofullerene Biosensor

[22] Phase Transition of Single-Layer Molybdenum Disulfide Nanosheets under Mechanical Loading Based on Molecular Dynamics Simulations

[23] Understanding the Behavior of Fully Non-Toxic Polypyrrole-Gelatin and Polypyrrole-PVdF Soft Actuators with Choline Ionic Liquids

[24] Understanding the Behavior of Fully Non-Toxic Polypyrrole-Gelatin and Polypyrrole-PVdF Soft Actuators with Choline Ionic Liquids

[25] hydrogen bonding in a <i>l</i>-glutamine-based polyamidoamino acid and its ph-dependent self-ordered coil conformation

[26] temperature and stretching effects on complementarity determining regions (cdrs) conformation and stability of nimotuzumab f(ab)-fragment

[27] computational tools to investigate genetic cardiac channelopathies

[28] erratum: how to make the ghosts in my bedroom disappear? focused-attention meditation combined with muscle relaxation (mr therapy) — a direct treatment intervention for sleep paralysis

[29] the influence of the excitation pulse shape on the stress wave propagation in a bcc iron crystal

[30] dislocation structure and mobility in hcp rare-gas solids: quantum versus classical

[31] a coarse-grained dna model parameterized from atomistic simulations by inverse monte carlo

[32] rational design of novel, fluorescent, tagged glutamic acid dendrimers with different terminal groups and in silico analysis of their properties

[33] molecular modeling to study dendrimers for biomedical applications

[34] modeling chemical reactions by qm/mm calculations: the case of the tautomerization in fireflies bioluminescent systems

[35] molecular dynamics simulations capture the misfolding of the bovine prion protein at acidic ph

[36] simple approach for ranking structure determining residues

[37] Structure and Dynamics of Interfacial Water on Muscovite Surface under Different Temperature Conditions (298 K to 673 K): Molecular Dynamics Investigation

[38] The two sides of the spectrum: Paravalvular mitral regurgitation.

[39] Introduction of protein vaccine candidate based on AP65, AP33, and α-actinin proteins against Trichomonas vaginalis parasite: an immunoinformatics design.

[40] [Clinicopathological characteristics and immune microenvironment of breast squamous cell carcinoma].

[41] Coumarin derivatives as acetyl- and butyrylcholinestrase inhibitors: An in vitro, molecular docking, and molecular dynamics simulations study.

[42] Steered molecular dynamics simulations of a type IV pilus probe initial stages of a force-induced conformational transition.

[43] Surface, Interface, and Temperature Effects on the Phase Separation and Nanoparticle Self Assembly of Bi-Metallic Ni0.5Ag0.5: A Molecular Dynamics Study.

[44] Uncovering the action of ethanol controlled crystallization of 3,4-bis(3-nitrofurazan-4-yl)furoxan crystal: A molecular dynamics study.

[45] Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study.

[46] Binding recognition of substrates in NS2B/NS3 serine protease of Zika virus revealed by molecular dynamics simulations.

[47] Structural and binding insights into HIV-1 protease and P2-ligand interactions through molecular dynamics simulations, binding free energy and principal component analysis.

[48] Structure Kinetics Relationships and Molecular Dynamics show crucial role for heterocycle leaving group in irreversible diacylglycerol lipase inhibitors.

[49] Molecular dynamics study of wetting behavior of grafted thermo-responsive PNIPAAm brushes

[50] Molecular Dynamics Simulation of Methane Hydrate Decomposition in the Presence of Alcohol Additives.

[51] Design, synthesis, biological evaluation and molecular dynamics simulation studies of (R)-5-methylthiazolidin-4-One derivatives as megakaryocyte protein tyrosine phosphatase 2 (PTP-MEG2) inhibitors for the treatment of type 2 diabetes.

[52] Interfacial properties of 3D metallic carbon nanostructures (T6 and T14)-reinforced polymer nanocomposites: A molecular dynamics study

[53] Molecular dynamics insights on the role β-augmentation of the peptide N-terminus with binding site β-hairpin of proprotein convertase subtilisin/kexin 9.

[54] Molecular dynamics study of natural rubber-fullerene composites: connecting microscopic properties to macroscopic behavior.

[55] Ultrafast cooling reveals microsecond-scale biomolecular dynamics.

[56] Molecular dynamics study of thermal properties of nanofluids composed of one-dimensional (1-D) network of interconnected gold nanoparticles

[57] Thermal conductivity enhancement of nanofluids composed of rod-shaped gold nanoparticles: Insights from molecular dynamics

[58] A new correlation for viscosity of model water-carbon nanotube nanofluids: Molecular dynamics simulation

[59] Rotation and migration of nanoparticles for heat transfer augmentation in nanofluids by molecular dynamics simulation

[60] Molecular dynamics-based cohesive zone representation of Ti6Al4V/TiC composite interface

[61] Molecular dynamics based cohesive zone modeling of Al (metal)–Cu50Zr50 (metallic glass) interfacial mechanical behavior and investigation of dissipative mechanisms

[62] Coarse-grained molecular dynamics simulations of the effect of edge activators on the skin permeation behavior of transfersomes.

[63] Cell size effects in the molecular dynamics of the intrinsically disordered Aβ peptide.

[64] A first-principles molecular dynamics study on the surface lattice oxygen of ceria

[65] All-Atom Molecular Dynamics Simulations of Dimeric Lung Surfactant Protein B in Lipid Multilayers

[66] Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics

[67] Molecular dynamics study of interactions between polymorphic actin filaments and gelsolin segment-1.

[68] Membrane Deformation of Endothelial Surface Layer Interspersed with Syndecan-4: A Molecular Dynamics Study.

[69] Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework.

[70] Spontaneous Crystallization of a Supercooled Lennard-Jones Liquid: Molecular Dynamics Simulation.

[71] An investigation into non-covalent functionalization of a single-walled carbon nanotube and a graphene sheet with protein G:A combined experimental and molecular dynamics study

[72] Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study.

[73] Structural characterization of EGFR exon 19 deletion mutation using molecular dynamics simulation.

[74] Comprehensive molecular dynamics studies of the ballistic resistance of multilayer graphene-polymer composite

[75] Erratum: Molecular dynamics study on thermal energy transfer in bulk polyacrylic acid (AIP Advances (2019) 9 (025302) DOI: 10.1063/1.5080432)

[76] Molecular dynamics simulations of the binging affinity of 1-hydroxyethane-1, 1-diphosphonic acid (HEDP) with nano-hydroxyapatite and the uptake of Cu²⁺ by HEDP-HAP hybrid systems

[77] Molecular dynamics simulation of thermo-mechanical behaviour of elastomer cross-linked via multifunctional zwitterions.

[78] Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics.

[79] New aspects on the metal reinforcement by carbon nanofillers: A molecular dynamics study

[80] Alignment independent 3D-QSAR studies and molecular dynamics simulations for the identification of potent and selective S1P receptor agonists.

[81] Studying the Urtica dioica leaves extract inhibition effect on the mild steel corrosion in 1 M HCl solution: Complementary experimental, ab initio quantum mechanics, Monte Carlo and molecular dynamics studies

[82] Foldamer Architectures of Triazine-Based Sequence-Defined Polymers Investigated with Molecular Dynamics Simulations and Enhanced Sampling Methods.

[83] Potential inhibitors of the enzyme acetylcholinesterase and juvenile hormone with insecticidal activity: study of the binding mode via docking and molecular dynamics simulations.

[84] Understanding adsorption behavior of α-chymotrypsin onto cation exchanger using all-atom molecular dynamics simulations.

[85] Investigation of the bulk modulus of silica aerogel using molecular dynamics simulations of a coarse-grained model.

[86] Computational investigations and molecular dynamics simulations envisioned for potent antioxidant and anticancer drugs using indole-chalcone-triazole hybrids

[87] Migration of oil/methane mixture in shale inorganic nano-pore throat: A molecular dynamics simulation study

[88] CASPT2, CASSCF and non-adiabatic molecular dynamics (NAMD) studies on the low-lying electronic states of 1H-1,2,3-triazole photolysis.

[89] Micro-structural aspects of fatigue crack propagation in atomistic-scale via the molecular dynamics analysis

[90] Foldamer Architectures of Triazine-Based Sequence-Defined Polymers Investigated with Molecular Dynamics Simulations and Enhanced Sampling Methods

[91] Aromatic Polyamide Reverse-Osmosis Membrane: An Atomistic Molecular Dynamics Simulation.

[92] Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study.

[93] Timescale prediction of complex multi-barrier pathways using flux sampling molecular dynamics and 1D kinetic integration: Application to cellulose dehydration

[94] Entire crystallization process of Lennard-Jones liquids: A large-scale molecular dynamics study.

[95] 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

[96] In Silico Designing of an Industrially Sustainable Carbonic Anhydrase Using Molecular Dynamics Simulation

[97] Towards understanding the interaction of β-lactoglobulin with capsaicin: Multi-spectroscopic, thermodynamic, molecular docking and molecular dynamics simulation approaches

[98] Effects of unsaturated fatty acids (Arachidonic/Oleic Acids) on stability and structural properties of Calprotectin using molecular docking and molecular dynamics simulation approach.

[99] Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water: comprehensive experimental, molecular docking, and molecular dynamics investigations.

[100] Molecular dynamics simulations of interactions of organic molecules found in oil with smectite: Influence of brine chemistry on oil recovery

[101] Hydrogen Bonding in the Liquid State of the Linear Alcohols: Molecular Dynamics and Thermodynamics.