Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking
نویسندگان
چکیده
منابع مشابه
Flexible Ligand-Protein Docking
The parameters ∆H R, ∆S ◦ R and ∆Cp can all be calculated from knowledge of various changes in accessible surface area (ASA), which is defined as the surface traced out by a sphere, with radius equal to that of a solvent molecule, when rolled over the surface of the molecule of interest. This can also be formulated in configuration space as the Minkowski sum of the protein and the sphere, namel...
متن کاملStudy of a Highly Accurate and Fast Protein-Ligand Docking Algorithm Based on Molecular Dynamics
Few methods use molecular dynamics simulations based on atomically detailed force fields to study the proteinligand docking process because they are considered too time demanding despite their accuracy. In this paper we present a docking algorithm based on molecular dynamics simulations which has a highly flexible computational granularity. We compare the accuracy and the time required with wel...
متن کاملStudy of a highly accurate and fast protein-ligand docking method based on molecular dynamics
Few methods use molecular dynamics simulations in concert with atomically detailed force fields to perform protein–ligand docking calculations because they are considered too time demanding, despite their accuracy. In this paper we present a docking algorithm based on molecular dynamics which has a highly flexible computational granularity. We compare the accuracy and the time required with wel...
متن کاملInteractive Dynamics for Large Virtual Reality Applications
Recent commercial virtual reality shows have become very demanding in terms of interactive credibility and visual realism. In an effort to push further the immersive quality and the sense of 'being there' in the most recent VR production of the Foundation of the Hellenic World “A Walk through Ancient Olympia”, the user, apart from virtually visiting the historical site, becomes an interacting p...
متن کاملA flexible-hydrogen interaction model for protein-ligand docking
Although some docking methods accounting for protein flexibility exist, most large scale virtual screening approaches work with rigid protein models. A first step towards flexibility integration is the consideration of degrees of freedom resulting from hydrogens, especially, if involved in hydrogen bonding. To account for this type of flexibility, we present a flexible-hydrogen interaction mode...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: PLOS ONE
سال: 2020
ISSN: 1932-6203
DOI: 10.1371/journal.pone.0228461