21 datasets found

Folding of villin miniprotein was studied by parallel tempering metadynamics driven by machine learning. To obtain a training set for machine learning, we generated a large...

Biomolecular simulations are computationally expensive. This limits their application in drug or protein design and related fields. Several methods have been developed to...

Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential...

Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential...

This record contains files necessary to reproduce enhanced sampling well-tempered metadynamics (wtMTD) and parallel tempering metadynamics in the well-tempered ensemble...

Molecular simulations are computationally expensive, especially in systems with multiple free energy minima. To address this problem many enhanced sampling techniques have been...

Ice nucleation is a process of great relevance in physics, chemistry, technology, and environmental sciences; much theoretical effort has been devoted to its understanding, but...

Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential...

Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential...

Folding of villin miniprotein was studied by parallel tempering metadynamics driven by machine learning. To obtain a training set for machine learning, we generated a large...

Biomolecular simulations have a great potential in protein engineering, drug discovery and many other fields. Unfortunately, this method is computationally expensive, so many...

In a recent publication we inspected the mechanism of the azide–alkyne Huisgen cycloaddition. We studied the dynamical aspects of the process using metadynamics computer...

One proposed mechanism of implant fouling is attributed to the nonspecific adsorption of non-collagenous bone matrix proteins (NCPs) onto a newly implanted interface. With the...

Biomolecular simulations are computationally expensive. This limits their application in protein folding simulations, protein engineering, drug design and related fields....

Biomolecular simulations are computationally expensive. This limits their application in protein folding simulations, protein engineering, drug design and related fields....

Chemical reactivity and sorption in zeolites are coupled to confinement and - to a lesser extent- to the acid strength of Brønsted acid sites (BAS). In presence of water the...

Folding of villin miniprotein was studied by parallel tempering metadynamics driven by machine learning. To obtain a training set for machine learning, we generated a large...

In dieser Arbeit werden zwei Aspekte der dynamischen Natur von proteinen mit Hilfe von Enhanced Sampling Methoden untersucht. Zunächst wurden...

Die archaeale Protonenpumpe Bacteriorhodopsin nutzt Sonnenlicht um einen Protonengradienten über der Zellmembran aufzubauen. Der Mechanismus der Energieumwandlung basiert auf...

Calcium carbonate (CaCO₃) plays a crucial role in the global carbon cycle, and its phase diagram is of significant scientific interest. We used molecular dynamics to investigate...