6 citations · 16 across the 5 of their papers we have counts for
5 papers
One-dimensionally confined ammonia molecules: A theoretical study
Maksym Druchok, Volodymyr Krasnov, Taras Krokhmalskii +1
We examine a single-file chain of ammonia molecules in a carbon nanotube. To this end, we use i) molecular dynamics simulations (combined with the charges for ammonia nitrogen and…
Towards a quasiphase transition in the single-file chain of water molecules: Simple lattice model
Maksym Druchok, Volodymyr Krasnov, Taras Krokhmalskii +4
Recently, X.Ma et al. [Phys. Rev. Lett. 118, 027402 (2017)] have suggested that water molecules encapsulated in (6,5) single-wall carbon nanotube experience a temperature-induced q…
High throughput screening with machine learning
Oleksandr Gurbych, Maksym Druchok, Dzvenymyra Yarish +1
This study assesses the efficiency of several popular machine learning approaches in the prediction of molecular binding affinity: CatBoost, Graph Attention Neural Network, and Bid…
Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study
M. Druchok, Č. Podlipnik, V. Vlachy
We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 1…
Temperature and pH driven association in uranyl aqueous solutions
M. Druchok, M. Holovko
An association behavior of uranyl ions in aqueous solutions is explored. For this purpose a set of all-atom molecular dynamics simulations is performed. During the simulation, the…