Results 201 to 210 of about 167,696 (254)

Binding of Soluble Ligands to Membrane Receptors: A Molecular Dynamics Simulation Study. [PDF]

J Phys Chem B
Hou R, Gao J, Chen J, Wang R, Różycki B, Hu J.   +5 more
europepmc   +1 more source

PolyPal: A Python Package for Molecular Dynamics Simulation of Amorphous Polymers. [PDF]

J Chem Theory Comput
Warndorf MC, Swager TM, Alexander-Katz A.   +2 more
europepmc   +1 more source

Elucidating zerumbone's low-efficacy agonism at the μ-opioid receptor via molecular dynamics simulation and Markov state modeling. [PDF]

J Comput Aided Mol Des
Ayub WMW, Marjohan NA, Khalid MH, Perimal EK, Jamali MAM.   +4 more
europepmc   +1 more source

Network pharmacology and molecular dynamics simulation elucidate the potential mechanism of Batatasin-III in Bletilla striata against ulcerative colitis. [PDF]

Sci Rep
Tong Y, Chen R, Ling H, Shen Y, Tian H, Zeng L.   +5 more
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
openaire   +3 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