Results 221 to 230 of about 6,542,741 (296)

Decoding the mechanism governing the structural stability of wheat germ agglutinin and its isolated domains: A combined calorimetric, NMR, and MD simulation study. [PDF]

Protein Sci
Medrano-Cerano JL, Cofas-Vargas LF, Leyva E, Rauda-Ceja JA, Calderón-Vargas M, Cano-Sánchez P, Titaux-Delgado G, Melchor-Meneses CM, Hernández-Arana A, Del Río-Portilla F, García-Hernández E.   +10 more
europepmc   +1 more source

Anti-filarial efficacy of Centratherum anthelminticum: unravelling the underlying mechanisms through biochemical, HRAMS proteomics and MD simulation approaches. [PDF]

RSC Adv
Kumar S, Mishra A, Singh SP, Singh A.
europepmc   +1 more source

5-Oxo-dihydropyranopyran derivatives as anti-proliferative agents; synthesis, biological evaluation, molecular docking, MD simulation, DFT, and in-silico pharmacokinetic studies. [PDF]

Heliyon
Ranjbar S, Sadeghian P, Khademian S, Emami M, Jahromi ZP, Mirmajidi SH, Zare F, Negahdaripour M, Ghasemi Y, Khoshneviszadeh M.   +9 more
europepmc   +1 more source

Synthesis of Novel Cu(II), Co(II), Fe(II), and Ni(II) Hydrazone Metal Complexes as Potent Anticancer Agents: Spectroscopic, DFT, Molecular Docking, and MD Simulation Studies. [PDF]

ACS Omega
Basaran E, Sogukomerogullari HG, Tılahun Muhammed M, Akkoc S.   +3 more
europepmc   +1 more source

Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies. [PDF]

In Silico Pharmacol
Kumar H, Datusalia AK, Khatik GL.
europepmc   +1 more source

Molecular docking and MD simulation approach to identify potential phytochemical lead molecule against triple negative breast cancer. [PDF]

F1000Res
Sankaranarayanan P, G DJD, Pa A, Manikandan M, Ghosh A.   +4 more
europepmc   +1 more source

MD simulations of 3D laser printing

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A new insight into corrosion inhibition mechanism of the corrosion inhibitors: review on DFT and MD simulation

Journal of Adhesion Science and Technology, 2023
The corrosion inhibition performance of the corrosion inhibitors is related to their adsorption behavior on the metals’ surface, in general, most of researchers focus on the Langmuir adsorption isotherm to deduce physisorption and chemisorption of ...
Peng Liu, Qing Xu, Qiao Zhang, Yongbiao Huang, Yuhang Liu, Hongyan Li, Renhui Zhang, Guo Lei   +7 more
semanticscholar   +1 more source

Discovery of novel VEGFR2-TK inhibitors by phthalimide pharmacophore based virtual screening, molecular docking, MD simulation and DFT

Journal of Biomolecular Structure and Dynamics, 2023
Currently, numerous potent chemotherapeutic agents are available in the market but most of them show poor pharmacokinetics, lethal effects and drug resistance during their enduring use.
B. Matore, P. P. Roy, Jagadish Singh
semanticscholar   +1 more source

Gmx_qk: An Automated Protein/Protein-Ligand Complex Simulation Workflow Bridged to MM/PBSA, Based on Gromacs and Zenity-Dependent GUI for Beginners in MD Simulation Study

Journal of Chemical Information and Modeling, 2023
Open-source MD simulation tools provide academics and low-income countries with the ability to compete in drug discovery advancements. Gromacs is a well-known and established MD simulation tool, among others.
H. Singh, Anupam Raja, A. Prakash, B. Medhi   +3 more
semanticscholar   +1 more source