Results 321 to 330 of about 8,193,792 (388)

From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH. [PDF]

J Phys Chem B
Lagerweij VJ, Bougueroua S, Habibi P, Dey P, Gaigeot MP, Moultos OA, Vlugt TJH.   +6 more
europepmc   +1 more source

Unlocking molecular dynamics: incorporation of volumetric insights into L-glutamic acid and quaternary ammonium bromides in aqueous medium. [PDF]

BMC Chem
Panda H, Pradhan RK, Das S, Baliarsingh B, Talukdar M, Singh S.   +5 more
europepmc   +1 more source

Binding Properties of Methyltrimethoxysilane-Modified Silica Sol Particle Surfaces and Their Molecular Dynamics Simulations. [PDF]

Materials (Basel)
Pang H, Wang Z, Liu H, Ma Y, Wang X, Jiang P.   +5 more
europepmc   +1 more source

Molecular dynamics simulations reveal mechanistic insights into aptamer-induced structural rearrangements in viral capsid proteins. [PDF]

J Comput Aided Mol Des
Low CF, Ghadin N, Mohamad Jamali MA.
europepmc   +1 more source

Stability of colloidal gas aphrons based on polymer-surfactant formulations and molecular dynamics insights. [PDF]

Sci Rep
Amankeldiyeva A, Kaumbekova S, Khalidulliyeva A, Salimova Z, Ibrayeva A, Cochennec M, Colombano S, Amanbek Y, Wang Y, Omirbekov S.   +9 more
europepmc   +1 more source

Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM-Water Interaction Mechanisms. [PDF]

Materials (Basel)
Alomari N, Aparicio S, Meyer P, Zeng Y, Cui S, Gutiérrez A, Atilhan M.   +6 more
europepmc   +1 more source

Molecular Dynamics

, 2023
While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics.
H. Mouhib, J. Gils, Jose Gavald'a-Garci'a, Q. Hou, A. May, Arrien Symon Rauh, J. Vreede, Sanne Abeln, K. Feenstra   +8 more
semanticscholar   +5 more sources

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PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data.

Journal of Chemical Theory and Computation, 2013
We describe PTRAJ and its successor CPPTRAJ, two complementary, portable, and freely available computer programs for the analysis and processing of time series of three-dimensional atomic positions (i.e., coordinate trajectories) and the data therein ...
D. Roe, T. Cheatham
semanticscholar   +1 more source

Imaging molecular dynamics

Phys. Chem. Chem. Phys., 2014
Item does not contain ...
Ashfold, M. N. R., Parker, D. H.
openaire   +5 more sources