molecular dynamics

Explore academic connections and research related to this keyword

486
Views
56
Total Connections
Search More Keywords

Related Articles & Bibliographies

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-... 382 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... 277 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... 305 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... 290 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... 252 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.... 332 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 234 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.
Zhu, Kuixin;He, Xiaowei;Li, Sheng;Wang, Hongan;Wang, Guoping;
2019 ieee transactions on visualization and computer gr... DOI: 10.1109/TVCG.2019.29... 351 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... 242 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... 299 views
13
Pharmacophore-based designing of putative ROS-1 targeting agents for NSCLC.
Pathak, Disha;Choudhary, Shalki;Singh, Pankaj Kumar;Singh, Manjinder;Chadha, Navriti;Silakari, Om;
2020 Molecular diversity DOI: 10.1007/s11030-020-1... 296 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... 210 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... 206 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... 202 views
17
Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects.
Dawass, Noura;Krüger, Peter;Schnell, Sondre K;Moultos, Othonas A;Economou, Ioannis G;Vlugt, Thijs J...
2020 Nanomaterials DOI: E771 175 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... 169 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... 321 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-... 205 views

Related Journals

European journal of medicinal chemistry
ISSN: 1768-3254 1,669 views
Bioorganic chemistry
ISSN: 1090-2120 839 views
Scientific reports
ISSN: 2045-2322 1,220 views
Nanomaterials
ISSN: 2079-4991 908 views
BMC Bioinformatics
ISSN: 1471-2105 867 views
Molecular diversity
ISSN: 1573-501X 604 views
Computers in biology and medicine
ISSN: 1879-0534 971 views
advanced materials (deerfield beach, fla)
ISSN: 1521-4095 1,294 views
journal of molecular modeling
ISSN: 0948-5023 571 views
Data in brief
ISSN: 2352-3409 1,052 views
journal of chromatography a
ISSN: 1873-3778 628 views
Science advances
ISSN: 2375-2548 755 views
journal of molecular graphics & modelling
ISSN: 1873-4243 667 views
Computational biology and chemistry
ISSN: 1476-928X 702 views
ground water
ISSN: 1745-6584 549 views
Anatolian journal of cardiology
ISSN: 2149-2271 656 views
Journal of nanoscience and nanotechnology
ISSN: 1533-4899 659 views
Journal of biomolecular structure & dynamics
ISSN: 1538-0254 718 views
the journal of physical chemistry a
ISSN: 1520-5215 626 views
Proteins
ISSN: 1097-0134 467 views
journal of computer-aided molecular design
ISSN: 1573-4951 654 views
Journal of the Air & Waste Management Association (1995)
ISSN: 2162-2906 570 views
Parasites & vectors
ISSN: 1756-3305 626 views
Journal of chemical information and modeling
ISSN: 1549-960X 810 views
protein engineering, design & selection : peds
ISSN: 1741-0134 366 views
ieee transactions on visualization and computer graphics
ISSN: 1941-0506 704 views
faseb journal : official publication of the federation of american societies for experimental biology
ISSN: 1530-6860 525 views
Frontiers in molecular biosciences
ISSN: 2296-889X 556 views
simulation in healthcare : journal of the society for simulation in healthcare
ISSN: 1559-713X 385 views
molecular therapy oncolytics
ISSN: 2372-7705 346 views
Zhonghua bing li xue za zhi = Chinese journal of pathology
ISSN: 0529-5807 232 views

Related Research Groups

No Research Groups Found

No research groups are currently associated with this keyword.

Explore Related Keywords

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