Title	Publication Date	Language	Citations
Dynamics of vibrational frequency fluctuations in deuterated liquid ammonia: roles of fluctuating hydrogen bonds and free ND modes	2018/05/29	English
A database-based approach for predicting coupled cascade reaction kinetics in polymers: application to oxidative degradation kinetics of high-performance polymers	2017/12/17	English
Preface	2017/03/02	English
Reactivity of 5-carboxycytosine toward addition and hydrogen abstraction by ·OH in acetonitrile: a computational study	2017/03/02	English
Molecular dynamics simulation of fluid properties by the streamwise oscillation of the solid wall	2016/09/26	English
Editorial board	2016/11/16	English
Equilibrium thermodynamic properties of Lennard–Jones fluid mixtures from a single-component effective fluid model	2023/06/05	English
Molecular dynamics simulation of nanoindentation on nano-twinned FeCoCrNiCu high entropy alloy	2023/06/05	English
Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation	2023/05/15	English
Investigation of translation initiation factor through protein–protein interactions and molecular dynamics approaches	2023/06/01	English
Computational insights into the binding of pimodivir to the mutated PB2 subunit of the influenza A virus	2023/05/14	English
Targeting MurB from Helicobacter pylori : insights from virtual screening, molecular docking and molecular dynamics simulation	2024/02/28	English
Machine learning of performance space mapping for the DPD simulation of drug delivery to endothelial cells	2024/04/05	English
Nano droplet behaviour on vibrating surfaces: atomistic simulations for bio-NEMS/MEMS applications	2024/04/02	English
Exploring breast cancer treatment paradigms: innovative design, molecular docking and dynamic simulation of LOXL2 inhibitors	2024/03/31	English
Effect of the electric field orientation on the thermal resistance of the solid–liquid interface	2024/04/02	English
Fluorination effects on bithiophene bridged hole transporting materials for perovskite solar cells	2024/04/02	English
Regioselective amination of 4-methylene-5,7-dinitroquinazoline: a mechanistic consideration on non-conventional N-H—π interactions between amine and ethylene moiety	2024/04/09	English
Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study	2023/12/08	English
Molecular dynamics simulation studies on uptake of fipronil sulfone by gut microbiome and its influence on risk for cause of Parkinson’s disease	2023/11/23	English
ReaxFF study of the decarboxylation of methyl palmitate over binary metallic nickel-molybdenum catalysts	2023/11/23	English
Thermodynamic properties of fluids with Mie n − m potentials and application to tune effective Mie potentials for simple real fluids	2023/12/15	English
Effects of attractive inter-particle interaction on cross-transport coefficient between mass and heat in binary fluids	2023/10/24	English
pH-Dependent conformational stability of SpeB from Thermus thermophilus HB8: insights from molecular dynamics simulation	2023/11/20	English
Size effects on dislocation starvation in Cu nanopillars: a molecular dynamic simulations study	2023/09/29	English
In-silico design novel phenylsulfonyl furoxan and phenstatin derivatives as multi-target anti-cancer inhibitors based on 2D-QSAR, molecular docking, dynamics and ADMET approaches	2024/03/13	English
A molecular dynamics study on the size effects of Fe 3 O 4 nanoparticles on the mechanical characteristics of polypyrrole/Fe 3 O 4 nanocomposite	2024/03/19	English
Online and desktop graphical user interfaces for xtb programme from atomistica.online platform	2024/03/19	English
Synergistic effects of temperature and strain rate on tensile properties of simulated Ni-6Cu alloy with Σ3 non-Arrhenius grain boundary	2024/03/20	English
Molecular dynamics simulation guided analysis of the interaction between delafloxacin and Staphylococcus aureus gyrase mutants	2024/03/27	English