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Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field Taináh M. R. SantosCamila A. TavaresTeodorico C. Ramalho Original Paper 30 March 2023 Article: 123
Multi-dimensional structural footprint identification for the design of potential scaffolds targeting METTL3 in cancer treatment from natural compounds Abdul Rashid IssahakuSamukelisiwe Minenhle MncubeMahmoud E. S. Soliman Original Paper 30 March 2023 Article: 122
De novo drug design based on Stack-RNN with multi-objective reward-weighted sum and reinforcement learning Pengwei HuJinping ZouShaoping Shi Original Paper 30 March 2023 Article: 121
Rare deleterious mutations in Bruton’s tyrosine kinase as biomarkers for ibrutinib-based therapy: an in silico insight Jaishree MeenaYasha Hasija Original Paper 29 March 2023 Article: 120
Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective Fatemeh MollaaminMajid Monajjemi Original Paper 29 March 2023 Article: 119
An improved parameterization procedure for NDDO-descendant semi-empirical methods Adrian Wee Wen OngSteve Yueran CaoLeong Chuan Kwek Original Paper Open access 28 March 2023 Article: 118
A compact review of progress and prospects of deep learning in drug discovery Huijun LiLin ZouXu Liu Review 28 March 2023 Article: 117
The Dynamic Nature of Graphene Active Sites in the H2O Gasification process: A ReaxFF and DFT Study Zeng LiangKejiang LiJianliang Zhang Original Paper 27 March 2023 Article: 116
Computational evaluation of transport parameters and logic circuit designing of L-Lysine amino acid stringed to Au, Ag, Cu, Pt, and Pd electrodes Gaurav SikriRavinder Singh Sawhney Original Paper 27 March 2023 Article: 115
Anticorrosion performance assessment of silane-modified chitosan/epoxy primer coatings on mild steel in saline environment using computational simulation techniques Ikechukwu N. UzochukwuInnocent O. ArukalamChigoziri N. Njoku Original Paper 27 March 2023 Article: 114
Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach Sanket RathodPooja ChavanFiroj Tamboli Original Paper 27 March 2023 Article: 113
Molecular dynamics study of nano-indentation deformation behavior of Al/Al90Sm10 nanolaminate Srishti MishraSnehanshu Pal Original Paper 27 March 2023 Article: 112
Structural, elastic, electronic, and optical properties of NaAlSi3O8 and Al4[Si4O10](OH)8 from first-principles calculations Ya-Le TaoJuan GaoZheng-Tang Liu Original Paper 25 March 2023 Article: 111
Hydrogen bonding guest-water interactions in pinacolone, tert-butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological + Zafer Maşlakcı Original Paper 24 March 2023 Article: 110
Molecular recognition of SARS-CoV-2 spike protein with three essential partners: exploring possible immune escape mechanisms of viral mutants Yan ChengDan ZhengTing Luo Original Paper 24 March 2023 Article: 109
Structural requirement of RARγ agonism through computational aspects Haihan LiuBaichun HuJian Wang Original Paper 24 March 2023 Article: 108
Correction to: Charge ordering in the metal–insulator transition of V-doped CrO2 in the rutile structure Sarajit BiswasMolly De Raychaudhuryd Correction 24 March 2023 Article: 107
Computational study of physicochemical, optical, and thermodynamic properties of 2,2-dimethylchromene derivatives J. R. Eone IIY. Tadjouteu AssatseJ. M. B. Ndjaka Original Paper 23 March 2023 Article: 106
Hollow polyhedral structures and properties of Ag2n-1Sn− (n = 2–11) clusters: A theoretical study Zhimei TianChongfu SongHai Wu Original Paper 22 March 2023 Article: 105
The effects of grain size and temperature on mechanical properties of CoCrNi medium-entropy alloy Can ZhangBen HanMingxing Shi Original Paper 22 March 2023 Article: 104
Inhibitory mechanism of n-MTAB AuNPs for α-synuclein aggregation Rui Rui LiuHong Lin ZhaiTian Hua Wang Original Paper 21 March 2023 Article: 103
Discovery of novel S6K1 inhibitors by an ensemble-based virtual screening method and molecular dynamics simulation Hui ZhangHong-Rui ZhangHua-Zhao Qi Original Paper 18 March 2023 Article: 102
Intrinsic relationship between viscosity, viscosity index, and molecular structure of isoalkanes Leilei HeShuo SuJun Long Original Paper 17 March 2023 Article: 101
Dynamics of TUBB protein with five majorly occurring natural variants: a risk of cortical dysplasia V. JanakiramanM. SudhanShankargouda Patil Original Paper 16 March 2023 Article: 100
In silico designing of a novel polyvalent multi-subunit peptide vaccine leveraging cross-immunity against human visceral and cutaneous leishmaniasis: an immunoinformatics-based approach Mainak BhattacharjeeMonojit BanerjeeArun Mukherjee Original Paper 16 March 2023 Article: 99
Monitoring of COS, SO2, H2S, and CS2 gases by Al24P24 nanoclusters: a DFT inspection Aide WangJinde CuiQingrun Liu Original Paper 16 March 2023 Article: 98
DFT study of the conformation, hydrogen bonds, IR, Raman, and NMR spectra of 1,3-disubstituted p-tert-butylthiacalix[4]arenes Victor L. FurerAlexandr E. VandyukovIgor S. Antipin Original Paper 15 March 2023 Article: 97
Electronic band structure and density of state modulation of amphetamine and ABW type–zeolite adsorption system: DFT-CASTEP analysis Doaa S. El-Sayed Original Paper 13 March 2023 Article: 96
Quadripartite bond length rule applied to two prototypical aromatic and antiaromatic molecules Łukasz WolańskiWojciech Grochala Original Paper Open access 13 March 2023 Article: 95
DFT and TD-DFT study of hydrogen bonded complexes of aspartic acid and n water (n = 1 and 2) Amanda Marques de LimaNilton Ferreira FrazãoGustavo Fabián Velardez Original Paper 11 March 2023 Article: 94
Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach Sergio Antônio de Souza FariasKauê Santana da CostaJoão B. L. Martins Original Paper 11 March 2023 Article: 93
Possible boron-rich amorphous silicon borides from ab initio simulations Ayşegül Özlem Çetin KaracaoğlanMurat Durandurdu Original Paper 10 March 2023 Article: 92
Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative Debanjan MitraShagufta AfreenMohnad Abdalla Original Paper 08 March 2023 Article: 91
Docking and simulation studies on cyclin D/CDK4 complex for targeting cell cycle arrest in cancer using flavanone and its congener Sagar NagareKiran Bharat LokhandeK. Venkateswara Swamy Original Paper 07 March 2023 Article: 90
Unveiling the theoretical aspects of superelectrophilic activation in an inverse demand Diels-Alder reaction Subhadip GhoshRia Sinha RoyPrasanta K. Nandi Original Paper 06 March 2023 Article: 89
Mutational analysis of catalytic site domain of CCHFV L RNA segment Neha KaushalManoj Baranwal Original Paper 06 March 2023 Article: 88
Pharmacoinformatics-based screening of active compounds from Vitex negundo against lymphatic filariasis by targeting asparaginyl-tRNA synthetase Shanmugampillai Jeyarajaguru KabilanSelvaraj KunjiappanHaritha Velayuthaperumal Original Paper 06 March 2023 Article: 87
Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications Geradius DeogratiasOhoud S. Al-QurashiNuha Wazzan Original Paper 06 March 2023 Article: 86
A comparable DFT study on reaction of CHCl•− with O3 and S2O Zhang FupengLiang JunxiSu Qiong Original Paper 03 March 2023 Article: 85