Making glasses ductile at room temperature is a daunting challenge, but has been shown to be feasible in recent years. We explain the plastic flow from the standpoint of the...

System: Simulations of POPC/POPS (5:1, 144 lipids in total) membranes with  various CaCl2 concentrations.  Number of POPS: 24. Number of POPC 120....

aHyg  =  hygromycin, Tet  =  tetracycline, oriM  =  mycobacterial pAL5000 origin of replication [47], [62], Phsp60  =  promoter from 60 kDa heat shock protein [63], PL5  =...

Expressions for the thermodynamic factor matrix Γ of quaternary mixtures are derived in terms of Kirkwood–Buff integrals and implemented into the massively parallel simulation...

This is the "parent" repository for the Data Note : "­Molecular dynamics simulations of the interaction of wild type and mutant human CYP2J2 with...

Ultrasonic arc-welding displays significant advantages, which are usually explained by macroscopic methods. This paper proposes a new approach to understand the mechanisms...

ABSTRACT A novel coronavirus recently identified in Wuhan, China (2019-nCoV) has resulted in an increasing number of patients globally, and has become a highly lethal pathogenic...

Making glasses ductile at room temperature is a daunting challenge, but has been shown to be feasible in recent years. We explain the plastic flow from the standpoint of the...

Bioinformatics Lab, Dept. of Biotechnology, Heritage Institute of Technology, Kolkata, India Summary Working with trajectories generated with Desmond and GROMACS molecular...

Bioinformatics Lab, Dept. of Biotechnology, Heritage Institute of Technology, Kolkata, India Summary Working with trajectories generated with the Desmond molecular dynamics...

PyBILT is a Python toolkit developed to analyze molecular simulation trajectories of lipid bilayers systems. The toolkit includes a variety of standard analyses, as well as many...

This dataset contains: allstates.gexf: a graph file describing the nodes and edges of the configuration space network.  Nodes are clusters of molecular conformations,...

The first column shows the name of the genotype and the number of replicates scanned in parenthesis. The number of rosettes refers to the number of rosette leaves. Volume is...

Configurations containing cationic (charge: +1) DMTAP and DMPC lipids, water and neutralizing ions (when necessary) at 50 C for the following systems: Pure DMPC: 128 lipids...

This dataset contains additional material related to the article: "MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry". The preprint...