Sort by
Refine Your Search
-
Listed
-
Category
-
Country
-
Program
-
Field
-
from E. coli using molecular simulations to understand electron transfer between the second heme b and heme d [4]. To this end, we performed molecular dynamics simulations of the protein within a
-
systems (LIED, Université Paris Cité), experts in classical atomistic simulations (molecular dynamics and coarse-graining, LMCE, CEA/DAM/DIF), as well as specialists in continuum simulations (finite element
-
Inria, the French national research institute for the digital sciences | Villers les Nancy, Lorraine | France | about 15 hours ago
(graph neural networks and transformers) The objective is to learn conformational heterogeneity directly from molecular dynamics simulations and to identify and predict allosteric communication pathways
-
to reduce the cost of clean hydrogen to $1/kg by 2031. The project proposes to address key scientific challenges by using molecular simulations (reactive force fields like ReaxFF and machine learning
-
at the molecular scale. Grand Canonical Monte Carlo (GCMC) simulations will be performed to predict adsorption isotherms and selectivities. Molecular dynamics simulations will be used to investigate diffusion
-
nm) and over long timescales (10-100ps). To meet these objectives this project aims to further develop our recently introduced non-adiabatic molecular dynamics simulation method, termed excitonic state
-
systems, biomolecular interfaces, and catalytic processes. The project will use molecular dynamics simulations to understand molecular mechanisms of metal-based antimicrobial systems and biomolecular
-
numerical work. Skills in molecular dynamics simulation are welcome, and in English is required. Additional Information Work Location(s) Number of offers available1Company/InstituteINSA de Lyon, Laboratoire
-
University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | about 10 hours ago
analyzing molecular dynamics (MD) simulations to understand water and solute transport through highly crosslinked polyamide systems. The postdoctoral researcher will study polymer chemistry, crosslinking
-
fundamental questions in statistical physics. The work is primarily numerical, and we seek candidates with experience in particle-based simulations (e.g., molecular dynamics) and a strong interest in large