3.2. 1 Coarse-Grained Representation ssRNA'TTRACT uses a coarse-grained
representation and a knowledge-based scoring function [168, 257, 256]. Each amino acid is …

Many of the modeling targets in the blind CASP‐11/CAPRI‐30 experiment were protein
homo‐dimers and homo‐tetramers. Here, we perform a retrospective docking‐based …

Proteins are the workhorse molecules of lives. Understanding how proteins function is one
of the most fundamental problems in molecular biology, which can drive a plethora of …

In this study, we propose a novel optimization algorithm, with application to the refinement of
molecular complexes. Particularly, we consider optimization problem as the calculation of …

Drug discovery is a very expensive process consisting of multiple phases. Computer
simulations provide an opportunity to scale and speed up its early stages by performing the …

As we have mentioned in the main text, one of the practical ways to compute collective
motions for molecular systems is the normal mode analysis (NMA). For all the computational …

Le docking moléculaire est une méthode permettant de prédire l'orientation d'une molécule
donnée relativement à une autre lorsque celles-ci forment un complexe. Le premier …

Построение вероятностного метрического пространства для моделирова Page 1
Построение вероятностного метрического пространства для моделирования …

Аннотация Решается задача восстановления совместной плотности распределения
взаимного расположения и угловой ориентации аминокислотного остатка и маленькой …

New methods for accurate and computationally simple description of protein-ligand
interactions are still demanded by industry and academia to elucidate the activity of …