molecular dynamics

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1
Pharmacoinformatics-based identification of potential bioactive compounds against Ebola virus protein VP24.
Kwofie, Samuel K;Broni, Emmanuel;Teye, Joshua;Quansah, Erasmus;Issah, Ibrahim;Wilson, Michael D;Mill...
2019 Computers in biology and medicine DOI: S0010-4825(19)30291-... 383 views
2
SNP2SIM: a modular workflow for standardizing molecular simulation and functional analysis of protein variants.
McCoy, Matthew D;Shivakumar, Vikram;Nimmagadda, Sridhar;Jafri, Mohsin Saleet;Madhavan, Subha;
2019 BMC Bioinformatics DOI: 10.1186/s12859-019-2... 281 views
3
Potential inhibitors of the enzyme acetylcholinesterase and juvenile hormone with insecticidal activity: study of the binding mode via docking and molecular dynamics simulations.
Ramos, Ryan S;Macêdo, Williams J C;Costa, Josivan S;T de P da Silva, Carlos H;Rosa, Joaquín M C;da C...
2019 Journal of biomolecular structure & dynamics DOI: 10.1080/07391102.201... 306 views
4
Structural dataset from microsecond-long simulations of yeast mitofusin Fzo1 in the context of membrane docking.
Brandner, Astrid;De Vecchis, Dario;Baaden, Marc;Cohen, Mickael M;Taly, Antoine;
2019 Data in brief DOI: 10.1016/j.dib.2019.1... 292 views
5
Understanding adsorption behavior of α-chymotrypsin onto cation exchanger using all-atom molecular dynamics simulations.
Tournois, Marine;Mathé, Stéphane;André, Isabelle;Esque, Jérémy;Fernández, María A;
2019 journal of chromatography a DOI: S0021-9673(19)31152-... 277 views
6
Computational design, synthesis and evaluation of new sulphonamide derivatives targeting HIV-1 gp120.
Vangala, Radhika;Sivan, Sree Kanth;Peddi, Saikiran Reddy;Manga, Vijjulatha;
2019 journal of computer-aided molecular design DOI: 10.1007/s10822-019-0... 257 views
7
and MD Simulation Study to Explore Physicochemical Parameters for Antibacterial Peptide to Become Potent Anticancer Peptide.
Ma, Rui;Wong, Sin Wa;Ge, Lilin;Shaw, Chris;Siu, Shirley W I;Kwok, Hang Fai;
2020 molecular therapy oncolytics DOI: 10.1016/j.omto.2019.... 333 views
8
Free-energy landscape of molecular interactions between endothelin 1 and human endothelin type B receptor: fly-casting mechanism.
Higo, Junichi;Kasahara, Kota;Wada, Mitsuhito;Dasgupta, Bhaskar;Kamiya, Narutoshi;Hayami, Tomonori;Fu...
2019 protein engineering, design & selection : peds DOI: gzz029 236 views
9
Analysis of Soft Tissue Materials for Simulation Development.
Caldwell, Julia;Mooney, James J;
2019 simulation in healthcare : journal of the society... DOI: 10.1097/SIH.00000000... 247 views
10
Shallow Sand Equations: Real-Time Height Field Simulation of Dry Granular Flows.
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2019 ieee transactions on visualization and computer gr... DOI: 10.1109/TVCG.2019.29... 353 views
11
High-Performance Analysis of Biomolecular Containers to Measure Small-Molecule Transport, Transbilayer Lipid Diffusion, and Protein Cavities.
Bryer, Alexander J;Hadden-Perilla, Jodi A;Stone, John E;Perilla, Juan R;
2019 Journal of chemical information and modeling DOI: 10.1021/acs.jcim.9b0... 246 views
12
Three-dimensional cellular automaton simulation of coupled hydrogen porosity and microstructure during solidification of ternary aluminum alloys.
Gu, Cheng;Lu, Yan;Ridgeway, Colin D;Cinkilic, Emre;Luo, Alan A;
2019 Scientific reports DOI: 10.1038/s41598-019-4... 300 views
13
Pharmacophore-based designing of putative ROS-1 targeting agents for NSCLC.
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2020 Molecular diversity DOI: 10.1007/s11030-020-1... 299 views
14
AMBER parameters and topology data of 2-pentylpyrrole adduct of arginine with 4-hydroxy-2-nonenal.
Alviz-Amador, Antistio;Galindo-Murillo, Rodrigo;Pérez-González, Humberto;Rodríguez-Cavallo, Erika;Vi...
2020 Data in brief DOI: 10.1016/j.dib.2020.1... 212 views
15
Highly Charge Transport Thermally Activated Delayed Fluorescence Host Materials Based on Benzimidazole-Acridine Derivatives.
Lee, Ja Min;Lee, Sae Won;Kim, Young Sik;
2020 Journal of nanoscience and nanotechnology DOI: 10.1166/jnn.2020.178... 208 views
16
Vibrational Spectra of the Ruthenium-Tris-Bipyridine Dication and Its Reduced Form in Vacuo.
Munshi, Musleh Uddin;Martens, Jonathan;Berden, Giel;Oomens, Jos;
2020 the journal of physical chemistry a DOI: 10.1021/acs.jpca.0c0... 205 views
17
Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects.
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2020 Nanomaterials DOI: E771 176 views
18
Exploiting equilibrium-kinetic synergetic effect for separation of ethylene and ethane in a microporous metal-organic framework.
Ding, Qi;Zhang, Zhaoqiang;Yu, Cong;Zhang, Peixin;Wang, Jun;Cui, Xili;He, Chao-Hong;Deng, Shuguang;Xi...
2020 Science advances DOI: 10.1126/sciadv.aaz43... 170 views
19
Glyphosate adsorption on C fullerene in aqueous medium for water reservoir depollution.
Lima, J D M;Gomes, D S;Frazão, N F;Soares, D J B;Sarmento, R G;
2020 journal of molecular modeling DOI: 10.1007/s00894-020-0... 326 views
20
Synthesis, biological evaluation and molecular dynamics studies of 1,2,4-triazole clubbed Mannich bases.
Patel, Vatsal M;Patel, Navin B;Chan-Bacab, Manuel J;Rivera, Gildardo;
2018 Computational biology and chemistry DOI: S1476-9271(18)30430-... 208 views

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molecular docking virtual screening african natural products ebola virus inhibitors ebola virus protein vp24 protein structure functional prediction ligand docking Docking validation aedes aegypti structure modelling tethering fzo1 mitochondrial fusion mitofusin ion exchange chromatography protein sorption steric mass action model