Results 11 to 20 of about 291,774 (264)

Quantitative molecular simulations

Physical Chemistry Chemical Physics, 2022
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes.
Kai Töpfer, Meenu Upadhyay, Markus Meuwly   +2 more
openaire   +4 more sources

Machine Learning for Molecular Simulation [PDF]

Annual Review of Physical Chemistry, 2020
Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for an ML revolution and have already been profoundly affected by the application of existing ML methods.
Noé, Frank, Tkatchenko, Alexandre, Müller, Klaus-Robert, Clementi, Cecilia   +3 more
openaire   +4 more sources

Molecular dynamics simulations [PDF]

Journal of Physics: Condensed Matter, 2004
38 pages, 11 figures, to appear in J.
Binder, K., Horbach, J., Kob, W., Paul, W., Varnik, F.   +4 more
openaire   +3 more sources

Molecular simulation grid [PDF]

Journal of Cheminformatics, 2011
MoSGrid is the acronym for Molecular Simulation Grid, a BMBF funded joint research project with the aim to offer grid services for the broad field of molecular simulations in the D-Grid infrastructure. Besides tendering various codes ranging from quantum molecular calculations (e.g. Gaussian, Turbomole) via molecular dynamics (e.g.
Jens Krüger 0002, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Gregor Fels, Sandra Gesing, Richard Grunzke, Oliver Kohlbacher, Nico Kruber, Ulrich Lang 0002, Lars Packschies, Ralph Müller-Pfefferkorn, Sonja Herres-Pawlis, Patrick Schäfer 0001, Hans-Günther Schmalz, Thomas Steinke 0001, Klaus-Dieter Warzecha, Martin Wewior   +18 more
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Molecular Simulations of Dewetting [PDF]

Physical Review Letters, 2000
4 pages, revtex, 4 eps figures, submitted to ...
Koplik, Joel, Banavar, Jayanth R.
openaire   +3 more sources

Molecular dynamics simulations [PDF]

Current Biology, 1997
Originally the province of theorists only, molecular dynamics simulations are now accessible to a broad range of scientists. Advances in methodology, coupled with the development of fast and relatively inexpensive computer workstations, have increased the efficiency, accuracy, reliability, and applicability of these methods. Crossing important research
openaire   +2 more sources

Molecular Nanomagnets as Quantum Simulators [PDF]

Physical Review Letters, 2011
Phys. Rev.
SANTINI, Paolo, CARRETTA, Stefano, F. Troiani, AMORETTI, Giuseppe   +3 more
openaire   +7 more sources

Integrating Ligand and Target-Driven Based Virtual Screening Approaches With in vitro Human Cell Line Models and Time-Resolved Fluorescence Resonance Energy Transfer Assay to Identify Novel Hit Compounds Against BCL-2

Frontiers in Chemistry, 2020
Antiapoptotic members of B-cell leukemia/lymphoma-2 (BCL-2) family proteins are one of the overexpressed proteins in cancer cells that are oncogenic targets. As such, targeting of BCL-2 family proteins raises hopes for new therapeutic discoveries.
Gurbet Tutumlu, Berna Dogan, Timucin Avsar, Timucin Avsar, Timucin Avsar, Muge Didem Orhan, Muge Didem Orhan, Seyma Calis, Seyma Calis, Serdar Durdagi, Serdar Durdagi   +10 more
doaj   +1 more source

Molecular Simulations of Energy Materials. [PDF]

Molecules
The accelerating demand for energy, coupled with the ongoing depletion of conventional energy resources and environmental problems, poses a critical challenge to the scientific community [...]
Chihaia V, Sutmann G.
europepmc   +5 more sources

Molecular Simulations and Drug Discovery of Adenosine Receptors

Molecules, 2022
G protein-coupled receptors (GPCRs) represent the largest family of human membrane proteins. Four subtypes of adenosine receptors (ARs), the A1AR, A2AAR, A2BAR and A3AR, each with a unique pharmacological profile and distribution within the tissues in ...
Jinan Wang, Apurba Bhattarai, Hung N. Do, Sana Akhter, Yinglong Miao   +4 more
doaj   +1 more source