Results 241 to 250 of about 633,406 (289)

Molecular Dynamics Simulations of the Spike Protein Receptor Binding Domain Adsorption to Material Surfaces. [PDF]

J Phys Chem B
Farouq MAH, Kubiak-Ossowska K, Al-Qaraghuli MM, Ferro VA, Mulheran PA.   +4 more
europepmc   +1 more source

Integrating network toxicology, machine learning, and molecular dynamics simulations to reveal tanshinone iia's dual mechanisms in TNBC and doxorubicin-induced cardiotoxicity. [PDF]

Sci Rep
Wu B, Lan XH, Chen XQ, Wu QY, Yu ZY, Wang YK, Yang Y, Cao XC, Wang XD, Zhou SY, Lin L.   +10 more
europepmc   +1 more source

Integrating virtual screening and molecular dynamics simulations to identify emodin as a PYCR1 inhibitor modulating docetaxel sensitivity in prostate cancer. [PDF]

J Enzyme Inhib Med Chem
Liu S, Lao Y, Cheng L, Xiao X, Ma L, Wang W, Zhao K, Li W, Zhou Z, Li Q, Tao Y, Liu S, Dong Z.   +12 more
europepmc   +1 more source

Integrating Molecular Dynamics Simulations and Single-molecule FRET Spectroscopy: From Computational FRET Estimation to Experimental Data Interpretation. [PDF]

J Phys Chem B
Sauve S, Khodadadi E, Shubbar A, Khodadadi E, Moradi M.   +4 more
europepmc   +1 more source

Enriching stabilizing mutations through automated analysis of molecular dynamics simulations using BoostMut. [PDF]

Protein Sci
Korbeld KT, Fürst MJLJ.
europepmc   +1 more source

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Molecular Dynamics Simulations

Current Opinion in Structural Biology, 2002
Molecular dynamics simulations have become a standard tool for the investigation of biomolecules. Simulations are performed of ever bigger systems using more realistic boundary conditions and better sampling due to longer sampling times. Recently, realistic simulations of systems as complex as transmembrane channels have become feasible.
Daan Frenkel, Berend Smit
exaly   +5 more sources

Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers

Journal of Molecular Modeling, 2018
Irisin is found closely associated with promoting the browning of beige fat cells in white adipose tissue. The crystal structure reveals that irisin forms a continuous inter-subunit β-sheet dimer. Here, molecular dynamics (MD) simulation and steered molecular dynamics (SMD) simulation were performed to investigate the dissociation process and the ...
Qi, Gao, Chao, Lu, Xiao-Wen, Wang, Jun-Wei, Zhang, Youtao, Song, You-Lin, Xue   +5 more
openaire   +2 more sources

Molecular dynamics simulations

2007
Introduction In the previous chapter we saw that the experimental values of physical quantities of a many-particle system can be found as an ensemble average. Experimental systems are so large that it is impossible to determine this ensemble average by summing over all the accessible states in a computer.
Shunzhou Wan, Peter V. Coveney, Darren R. Flower   +2 more
openaire   +2 more sources

Molecular dynamics simulation

Computing in Science & Engineering, 1999
The article presents a discussion on molecular dynamics (MD) simulation. MD requires a description of the molecules and the forces that act between them; a well known example is the Lennard-Jones potential, in which spherical particles repel one another at close range but otherwise attract.
openaire   +1 more source

Molecular Dynamics Simulations

2016
Molecular dynamics (MD) simulations are one of the methods of the computational science. One can study the structure and dynamics of the system in the computer by solving the equation of motion. Utilization of MD simulations has spread over many fields, such as biophysics, drug designs, as well as fundamental research areas in chemistry and physics ...
Junko Habasaki, Carlos León, K. L. Ngai
openaire   +1 more source