Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC Jamelah S. Al-OtaibiAljawhara H. AlmuqrinRenjith Thomas Original Paper 03 September 2020 Article: 256
Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT Ruyu ZhuYan ZhangYing Xue Original Paper 02 September 2020 Article: 255
Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene Aljawhara H. AlmuqrinJamelah S. Al-OtaibiDilara Özbakır Işın Original Paper 02 September 2020 Article: 254
Computational study about the thermal stability and the detonation performance of nitro-substituted thymine Butong LiLulin LiJu Peng Original Paper 01 September 2020 Article: 253
Effect of micro-H2O and micro-O2 on the decomposition characteristics of insulating medium C3F7CN gas using molecular dynamics and transition state method Meng XiaoXiaoman FengBoxue Du Original Paper 31 August 2020 Article: 252
Electrode surface modification of graphene-MnO2 supercapacitors using molecular dynamics simulations Musanna GalibMohammad Mozammal HosenMd. Ashiqur Rahman Original Paper 24 August 2020 Article: 251
Sequence-based protein structure optimization using enhanced simulated annealing algorithm on a coarse-grained model Lizhong ZhangHe MaHaiyan Li Original Paper 24 August 2020 Article: 250
Design of novel ROCK inhibitors using fragment-based de novo drug design approach Hemant AryaMohane Selvaraj Coumar Original Paper 22 August 2020 Article: 249
Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields Ernesto López-ChávezAlberto Garcia-QuirozWilliams Ramirez Carbellido Original Paper 22 August 2020 Article: 248
Study of torsional strain effect on dynamic behavior of carbon nanotube thermal actuator Jianzhang HuangYue FanYingjing Liang Original Paper 22 August 2020 Article: 247
B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes Jean Moto OngagnaAymard Didier Tamafo FouegueDésiré Bikele Mama Original Paper 21 August 2020 Article: 246
The thermal decomposition process of Composition B by ReaxFF/lg force field Jingwei MengShuhai ZhangZhao Li Original Paper 21 August 2020 Article: 245
A general model for the solubilities of gases in liquids Jane S. MurrayPaul G. SeyboldPeter Politzer Original Paper 20 August 2020 Article: 244
Synthesis, characterization, and computational study of a new heteroaryl chalcone Antônio S. N. AguiarJaqueline E. QueirozSolemar S. Oliveira Original Paper 20 August 2020 Article: 243
Exploring conformational changes of PPAR-Ɣ complexed with novel kaempferol, quercetin, and resveratrol derivatives to understand binding mode assessment: a small-molecule checkmate to cancer therapy Kiran Bharat LokhandeSangeeta BallavSoumya Basu Original paper 20 August 2020 Article: 242
An MD-based systematic study on the mechanical characteristics of a novel hybrid CNT/graphene drug carrier M. MohebaliN. RezapourA. Montazeri Original Paper 20 August 2020 Article: 241
Comparative modeling of improved synthesis of energetic dinitrobenzofuroxan (DNBF) derivatives Yung-Hsien LiuYi-Huan WuMin-Hsien Liu Original Paper 19 August 2020 Article: 240
Computer-aided design and property prediction of novel insensitive high-energy heterocycle-substituted derivatives of cage NNNAHP Raza Ullah KhanWeihua Zhu Original Paper 19 August 2020 Article: 239
A molecular dynamics investigation for predicting the effect of various parameters on the mechanical properties of carbon nanotube–reinforced aluminum nanocomposites Pramod Rakt PatelSumit SharmaS. K. Tiwari Original Paper 19 August 2020 Article: 238
DFT study the water-gas shift reaction over Cu/α-MoC surface Xue-Yan ZouLe MiWei Huang Original Paper 19 August 2020 Article: 237
Water distillation modeling by disjoint CNT-based channels under the influence of external electric fields S. Hashemzadeh RiziA. Lohrasebi Original Paper 18 August 2020 Article: 236
Development of piperidinyl dipyrrrolopyridine-based dual inhibitors of Janus kinase and Bruton’s tyrosine kinase: a potential therapeutic probability to deal with rheumatoid arthritis Neelam PeryNayab Batool RizviMuhammad Imtiaz Shafiq Original Paper 17 August 2020 Article: 235
Material identification for improving the strength of silica/SBR interface using MD simulations Edwin JosephN. SwaminathanK. Kannan Original Paper 17 August 2020 Article: 234
Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone José L. F. SantosAngélica C. KauffmannGabriel L. C. de Souza Original Paper 17 August 2020 Article: 233
The theoretical investigation of OH-induced degradation mechanisms of isoproturon Xiaohua RenRuilong LiuJinying Zhang Original Paper 15 August 2020 Article: 232
Computational analysis of complement inhibitor compstatin using molecular dynamics Didier DevaursDinler A. AntunesLydia E. Kavraki Original Paper 12 August 2020 Article: 231
Investigation of nanoparticle–polymer interaction in bio-based nanosilica-filled PLA/NR nanocomposites: molecular dynamics simulation Mahsa NematollahiAzam Jalali-AraniHamid Modarress Original Paper 12 August 2020 Article: 230
Electronic and transport properties of graphene nanoflakes with the protrusion of different widths Na ChengLiuyue ZhangBinyang Du Original Paper 12 August 2020 Article: 229
In silico screening of GABA aminotransferase inhibitors from the constituents of Valeriana officinalis by molecular docking and molecular dynamics simulation study Jin-Young ParkYuno LeeWanjoo Chun Original Paper 11 August 2020 Article: 228
Theoretical investigation on interactions between coinage-metal and IIIA-atom Xinying Li Original Paper 10 August 2020 Article: 227
Computational investigation for modeling the protein–protein interaction of TasA(28–261)–TapA(33–253): a decisive process in biofilm formation by Bacillus subtilis Nidhi VermaShubham SrivastavaJanmejay Pandey Original Paper 10 August 2020 Article: 226
Designing a new bispecific tandem single-chain variable fragment antibody against tumor necrosis factor-α and interleukin-23 using in silico studies for the treatment of rheumatoid arthritis A. BarkhordariK. MahnamH. Mirmohammad-Sadeghi Original Paper 10 August 2020 Article: 225
Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH3F and pyridine Xiulin AnJianqu Han Original Paper 10 August 2020 Article: 224
A robust effect of the defect on the switching behavior in carbon-based molecular device Hamed BeyramienanlouHamid Vahed Original Paper 05 August 2020 Article: 223