Dissociation mechanism of methane hydrate by CaCl2: an experimental and molecular dynamics study Tingji DingRuihe WangJun Zhang Original Paper 31 March 2022 Article: 109
Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics José Cícero Alves SilvaElton José Ferreira ChavesGerd Bruno Rocha Original Paper 31 March 2022 Article: 108
Adsorption of water on C sites vacancy defected graphene/h-BN: First-principles study Hari Krishna NeupaneNarayan Prasad Adhikari Original Paper 30 March 2022 Article: 107
Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies Oussama AbchirOssama DaouiSamir Chtita Original Paper 29 March 2022 Article: 106
In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment Soodeh MahdianMahboobeh ZarrabiMonireh Movahedi Original Paper 26 March 2022 Article: 105
Effect of hydrogen bonds and CF3 group on the regioselectivity and mechanism of [3 + 2] cycloaddition reactions between nitrile oxide and 2,4-disubstituted cyclopentenes. A MEDT study Hanifa ChouitChafia SobhiAbdelmalek Khorief Nacereddine Original Paper 26 March 2022 Article: 104
Excitation of neutral red dye in aqueous media: comparative theoretical analysis of neutral and cationic forms Victor V. Kostjukov Original Paper 26 March 2022 Article: 103
Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach D. NicksonsebastinP. PounrajM. Prasath Original Paper 26 March 2022 Article: 102
Molecular docking studies of natural immunomodulators indicate their interactions with the CD40L of CD40/CD40L pathway and CSF1R kinase domain of microglia Shashank Kumar MauryaRajnikant Mishra Original Paper 24 March 2022 Article: 101
Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer Sourav MukherjeeMohnad AbdallaSanjeev Kumar Singh Original Paper 24 March 2022 Article: 100
Partial radial distribution functions for a two-component glassy solid, GeSe\(_{3}\), from scattering experimental data using an artificial intelligence framework Felipe Silva CarvalhoJoão Pedro Braga Original Paper 23 March 2022 Article: 99
DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects Jamelah S. Al-OtaibiY. Sheena MaryY. Shyma Mary Original Paper 23 March 2022 Article: 98
First-principles study on electronic and optical properties of single-walled carbon nanotube under an external electric field Omar BajjouAbdelhafid NajimMohammed Khenfouch Original Paper 23 March 2022 Article: 97
Investigation of oxygen influence to the optical properties of tirapazamine Jonas SarlauskasKamile TulaiteJelena Tamuliene Original Paper 23 March 2022 Article: 96
Ab initio study of hydrated cesium iodide dimer (CsI)2−/0(H2O)0–6 and the cation size effect on (MI)2−/0(H2O)0–6 (M = Li, Na, K, Cs) Liang LuRen-Zhong LiYu Cheng Original Paper 22 March 2022 Article: 95
A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes Emmanuel Adu FosuCollins ObuahAlfred Muller Original Paper 22 March 2022 Article: 94
The first-principles study on Mo-doped monolayer ReS2 He LiYing WangDuo Wang Original Paper 19 March 2022 Article: 93
Comparative analysis of compound NSC13728 as Omomyc homodimer stabilizer by molecular dynamics simulation and MM/GBSA free energy calculation Jian GaoYinchuan WangXiaoju Geng Original Paper 16 March 2022 Article: 92
Correction to: Quantum chemical designing of novel fullerene‑free acceptor molecules for organic solar cell applications Saira KhanRiaz HussainKhurshid Ayub Correction 15 March 2022 Article: 91
Correction to: Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe‑nicotianamine complexes in graminaceous plants S. GopikaCyril Augustine Correction 15 March 2022 Article: 90
Modeling of mutant superoxide dismutase 1 octamers with cross-linked disulfide bonds Aidan ZhangKnut TeigenIgor F. Tsigelny Original Paper 12 March 2022 Article: 89
Graphene-based SiC Van der Waals heterostructures: nonequilibrium molecular dynamics simulation study F. Z. ZananeK. SadkiE. H. Saidi Original Paper 10 March 2022 Article: 88
Improving coarse-grained models of protein folding through weighting of polar-polar/hydrophobic-hydrophobic interactions into crowded spaces Hiram Isaac BeltránSalomón J. Alas-GuardadoPedro Pablo González-Pérez Original Paper 09 March 2022 Article: 87
An arginine-rich peptide inhibits AChE: template-based design, molecular modeling, synthesis, and biological evaluation Dara DastanReza ZhiyaniAhmad Ebadi Original Paper 08 March 2022 Article: 86
A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections Sávio FonsecaLucas SantosRodrigo Gester Review 07 March 2022 Article: 85
A comparison of water–gas shift reaction on ZnO \(\left(10\overline{1 }0\right)\) surface and 6Cu cluster deposited over ZnO \(\left(10\overline{1 }0\right)\) surface using density functional theory studies Vo Thanh CongNguyen Van SonSon Quynh Thai Pham Original Paper 05 March 2022 Article: 84
Molecular Simulations to Understand the Moisture, Carbon Dioxide, and Oxygen Barrier Properties of Pectin Films Yamini Sudha SistlaShumyla Mehraj Original Paper 05 March 2022 Article: 83
Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study Behzad ShahbaziLadan MafakherLadan Teimoori-Toolabi Original Paper 05 March 2022 Article: 82
Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis Vladimir S. BystrovSergey V. Filippov Original Paper 05 March 2022 Article: 81
A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure Xiaoshuo LiuYang BaiXunlei Ding Original Paper 05 March 2022 Article: 80
Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine Lina HaoXuqin LiuJuncheng Jiang Original Paper 05 March 2022 Article: 79
Correction to: In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer Hezha O. RasulBakhtyar K. AzizArif Kivrak Correction 05 March 2022 Article: 78
6-Ethoxy-4- N-(2-morpholin-4-ylethyl) -2-N-propan-2-yl-1,3, 5-triazine-2, 4-diamine endows herbicidal activity against Phalaris minor a weed of wheat crop field: An in -silico and experimental approaches of herbicide discovery Nandan KumarPriyanka RaniDurg Vijay Singh Original Paper 04 March 2022 Article: 77
Three new inhibitors of class A β-lactamases evaluated by molecular docking and dynamics simulations methods: relebactam, enmetazobactam, and QPX7728 Ayşegül Saral Sariyer Original Paper 04 March 2022 Article: 76