Title	Publication Date	Language	Citations
Modelling infrared spectra of the O-H stretches in liquid H 2 O based on a deep learning potential, the importance of nuclear quantum effects	2024/03/14	English
A molecular level-based parametric study on the capture of hydrogen sulfide and carbon oxides from flue gas mixtures using Au nanopores	2024/03/25	English
Properties of waste vegetable oil recycled asphalt-binder: a molecular simulation study	2024/03/25	English
Mutant anaplastic lymphoma kinase inhibitor identification by integrated in silico approaches	2024/02/17	English
The molecular level study of the fate of the CH3CH2C(O)OCH(O)CH3 radical derived from ethyl propionate	2023/03/29	English
How SGLT2 inhibitors interact with metformin? A molecular dynamics study	2023/04/01	English
How ractopamine binds to bovine serum albumin at the drug site 1	2023/02/16	English
Binding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysis	2023/03/29	English
Insights into selectivity of some oxygen containing gases by the CHCl•– anion from molecular simulation	2023/03/17	English
Ligand- and structure-based identification of GPER-binding small molecules	2023/02/17	English
Cerebroprotective effects of khellin: validation through computational studies in a bilateral common carotid artery occlusion/reperfusion (BCCAO/R) model	2024/01/25	English
Pharmacophore-based computational study on inhibitor of TMPRSS6 as hepcidin modulator in an iron overload of beta-thalassaemia	2024/01/17	English
Auto-calibration strategy for the equilibration phase of Gibbs ensemble Monte Carlo simulations	2023/06/14	English
Rational design of novel compounds to serve as potential NDM-1 inhibitors using molecular docking, molecular dynamics simulation, and physicochemical studies	2023/07/12	English
First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O2 for dye-sensitised solar cells applications	2023/07/11	English
Cheminformatics identification of phenolics as modulators of key penicillin−binding proteins of Escherichia coli towards interventive antibacterial therapy	2023/06/28	English
Identification of potential inhibitors of Leishmania donovani Sterol 24-C- methyltransferase: in silico and in vitro studies	2023/06/28	English
A computational investigation on the cyclohexylamine recognition using the pure and Cu-doped BN nanotube	2023/02/01	English
Atomistic study of adhesion of PU/PTFE coating on aluminium oxide surface	2022/12/24	English
In silicoidentification of potential γ-secretase inhibitor of marine-algal origin: an anticancer intervention	2022/12/28	English
Identification of potential inhibitors of ATM kinase: pharmacoinformatics and molecular dynamics simulation approach	2023/01/19	English
Predicting optimal chain lengths in atomistic simulations of solvated polymers	2024/04/18	English
Calcium carbonate formation mechanism in MSHC revealed by molecular simulation	2024/04/15	English
Synergetic effects of inter- and intramolecular hydrogen bonding interactions in XC 5 H 3 HC = Y···HO···H 2 O 2 complexes (X = N, P, As and Sb; Y = O, S and NH): the role of aromaticity and exchange interactions	2024/04/19	English
Molecular dynamics study of melting and crystallization of nickel nanoparticles with carbon impurity	2024/04/22	English
Effects of fused thiophene Π-bridge on the electronic and optical properties of modified theaflavin natural dye	2024/02/17	English
Penetration characteristics of water in calcium silicate hydrate nanoslit and temperature effect	2023/08/11	English
Methylation of graphene (pristine and S-doped) by carcinogenic methane diazonium ion: a DFT study	2023/08/14	English
Nanoindentation simulation study on mechanical properties and microstructure evolution of twin γ-TiAl alloy	2023/09/11	English
Molecular mechanism of glycosylated IL-1RII counteraction with IL-1RI in regulation of the immune response	2023/08/10	English