Results 31 to 40 of about 9,913,960 (313)
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
Benchmarking of force fields to characterize the intrinsically disordered R2-FUS-LC region
Scientific Reports, 2023 Intrinsically Disordered Proteins (IDPs) play crucial roles in numerous diseases like Alzheimer's and ALS by forming irreversible amyloid fibrils. The effectiveness of force fields (FFs) developed for globular proteins and their modified versions for ...
Maud Chan-Yao-Chong +2 more
doaj +1 more source
Molecular Dynamics of Yukawa System using the Fast Multipole Method [PDF]
, 2001 In order to perform the large-scale molecular dynamics simulation of the Yukawa system, a mathematical expression for molecular dynamics using the fast multipole method is described. The model simulations are also performed to test the performance of our
Kishimoto, Tokunari +3 more
core +1 more source
Living journal of computational molecular science, 2019 This LiveCoMS document is maintained online on GitHub at https: //github.com/jalemkul/ gmx_tutorials_livecoms; to provide feedback, suggestions, or help improve it, please visit the GitHub repository and participate via the issue tracker.
Justin A. Lemkul
semanticscholar +1 more source
Molecular Nanomagnets as Quantum Simulators [PDF]
Physical Review Letters, 2011 Phys. Rev.
Santini P +3 more
openaire +7 more sources
Sharing Data from Molecular Simulations [PDF]
Journal of Chemical Information and Modeling, 2019 Given the need for modern researchers to produce open, reproducible scientific output, the lack of standards and best practices for sharing data and workflows used to produce and analyze molecular dynamics (MD) simulations have become an important issue in the field.
Mark Abraham +21 more
openaire +8 more sources
Computer simulation of liquid crystals [PDF]
, 2005 A review is presented of molecular and mesoscopic computer simulations of liquid crystalline systems. Molecular simulation approaches applied to such systems are described and the key findings for bulk phase behaviour are reported.
Care, C. M., Cleaver, D. J.
core +1 more source
AIChE Journal, 2020 Molecular simulation has emerged as an important sub-field of chemical engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the chemical engineering molecular simulation community is the commitment to freely share ...
P. Cummings +16 more
semanticscholar +1 more source
Robust Stochastic Chemical Reaction Networks and Bounded Tau-Leaping [PDF]
, 2009 The behavior of some stochastic chemical reaction networks is largely unaffected by slight inaccuracies in reaction rates. We formalize the robustness of state probabilities to reaction rate deviations, and describe a formal connection between robustness
Soloveichik, David
core +2 more sources
Molecular Dynamics Simulation of Sympathetic Crystallization of Molecular Ions
, 2003 It is shown that the translational degrees of freedom of a large variety of molecules, from light diatomic to heavy organic ones, can be cooled sympathetically and brought to rest (crystallized) in a linear Paul trap.
A. Fioretti +31 more
core +1 more source