Results 261 to 270 of about 3,784,520 (317)

In silico exploration of PD-L1 binding compounds: Structure-based virtual screening, molecular docking, and MD simulation. [PDF]

PLoS One
Alanzi A, Moussa AY, Mothana RA, Abbas M, Ali I.   +4 more
europepmc   +1 more source

Improving the thermostability of Pseudoalteromonas Porphyrae κ-carrageenase by rational design and MD simulation. [PDF]

AMB Express
Sang Y, Huang X, Li H, Hong T, Zheng M, Li Z, Jiang Z, Ni H, Li Q, Zhu Y.   +9 more
europepmc   +1 more source

Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents. [PDF]

BMC Chem
Panigrahi D, Sahu SK.
europepmc   +1 more source

Insilico exploration C. koseri ATP synthase inhibitors by pharmacophore-based virtual screening, molecular docking and MD simulation. [PDF]

PLoS One
Alanzi AR, A Z A, Alhazzani K.
europepmc   +1 more source

Correction to Synthesis, Cytotoxic Activity, Antiquorum Sensing Effect, Docking and Md Simulation of Novel 1,3-Disubstituted 2-Mercapto-1H-Benzo[D]Imidazolium Chlorides. [PDF]

J Biochem Mol Toxicol
europepmc   +1 more source

DNAzyme MD simulations apo and with ligands

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MD simulation for nanocrystals

Acta Mechanica Sinica, 2003
Molecular dynamic (MD) provided anab initio simulation for nano-scale mechanical behavior of materials, provided that the inter-atomic potential is accurately prescribed. MD is particularly suitable in simulating the formation, the deformation, and the evolution of nanocrystals under a fast strain rate.
Ma Xiling, Yang Wei
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MD simulation of subtilisin BPN′ in a crystal environment

Proteins: Structure, Function, and Bioinformatics, 1992
AbstractIn this paper we present a molecular dynamics (MD) simulation of subtilisin BPN′ in a crystalline environment containing four protein molecules and solvent. Con‐formational and dynamic properties of the molecules are compared with each other and with respect to the X‐ray structure to test the validity of the force field.
HEINER, AP, BERENDSEN, HJC, VANGUNSTEREN, WF   +2 more
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Colloidal suspension by SRD–MD simulation on GPU

Computer Physics Communications, 2018
Abstract In this paper, we focus on a coarse-grained model for fluid simulation named Stochastic Rotation Dynamics (SRD) combined with colloids simulated with Molecular Dynamics (MD). In this method, the fluid is represented by point particles with continuous velocities distributed in small cells.
Tran, Ct., Crespin, B., Cerbelaud, Manuella, Videcoq, Arnaud   +3 more
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MD simulation of beam ordering

Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 2004
A molecular dynamics simulation code using a second-order symplectic integral method is presented. This code is applied to ESR experiments of 1D crystalline beam, and the simulations reproduce the sudden reduction of the momentum spread. Some conditions for obtaining 1D crystalline state are discussed.
H. Tsutsui, T. Katayama, I. Meshkov, A. Sidorin, A. Smirnov, E. Syresin, D. Möhl   +6 more
openaire   +1 more source