A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma Valentina GuaitoliYoanna María Alvarez-GinarteEda Suku Original Paper 04 August 2020 Article: 222
Insight into natural inhibitors and bridging docking to dynamic simulation against sugar Isomerase (SIS) domain protein Faisal AhmadZartasha ShabazSyed Sikander Azam Original Paper 03 August 2020 Article: 221
Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study Hasty HaghkhahBehnam Ghalami ChoobarSepideh Amjad-Iranagh Original Paper 01 August 2020 Article: 220
Theoretical prediction of the impact sensitivities of energetic C-nitro compounds Shuang-jun ChangHai-long BaiJun-Jie Xu Original Paper 29 July 2020 Article: 219
Molecular modeling and simulation study of homoserine kinase as an effective leishmanial drug target Rohan J. MeshramAkshay ShirsathRajesh N. Gacche Original Paper 28 July 2020 Article: 218
Correction to: Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases Siddhartha Kundu Correction Open access 27 July 2020 Article: 217
Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride Michał ChojeckiEwa LewandowskaTatiana Korona Original Paper Open access 27 July 2020 Article: 216
Molecular dynamics simulation of siRNA loading into a nanoemulsion as a potential carrier Somayeh PirhadiAmir Amani Original Paper 25 July 2020 Article: 215
Investigation on mechanical behaviors of Cu-Ni binary alloy nanopillars: a molecular dynamics study Mohd Mahfuzur RahmanMd. Shafiqul IslamNafiza Anjum Original Paper 24 July 2020 Article: 214
Crystal morphology prediction of 2,2′,4,4′,6,6’-hexanitrostilbene (HNS) by molecular scale simulation Liang SongFeng-Qi ZhaoXue-Hai Ju Original Paper 21 July 2020 Article: 213
Immobilization of UiO-67 with photochromic spiropyrans: a quantum chemical study Andrey G. StarikovVera V. ButovaAlexander V. Soldatov Original Paper 21 July 2020 Article: 212
Surface dynamics of genomic DNAs upon lowering the pH, in the presence of graphene/AgNPs-based SERS detection platform Cristina M. MunteanNicoleta E. DinaAna Coste Original Paper 20 July 2020 Article: 211
Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices Hind AhmedAhmed Hashim Original Paper 20 July 2020 Article: 210
Effects of molecular vacancy and ethylenediamine on structural and electronic properties of CH3NO2 surfaces Zhi-Xin BaiWei ZengXiang-Hui Chang Original Paper 18 July 2020 Article: 209
Dynamic probing of structural evolution for Co50Ni50 metallic glass during pressurized cooling using atomistic simulation Akash A. DeshmukhSnehanshu Pal Original Paper 17 July 2020 Article: 208
Structure-based discovery of small molecule APC-Asef interaction inhibitors: In silico approaches and molecular dynamics simulations Surender Singh JadavStephani Joy Y. MacalinoRamesh Alluri Original Paper 16 July 2020 Article: 207
Effects of L-serine amino acid functionalization on electronic properties of a graphene plane in comparison with oxygen functionalization Kittiya PrasertThana Sutthibutpong Original Paper 13 July 2020 Article: 206
Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification Dušan N. SredojevićRajesh K. RajuEdward N. Brothers Original Paper Open access 10 July 2020 Article: 205
The electronic structure of van der Waals heterostructures formed by the nanoflakes of black phosphorene with those of graphene and haeckelites: their complexes with Li Wilmer Esteban Vallejo NarváezLuis Daniel Solís RodríguezSerguei Fomine Original Paper 10 July 2020 Article: 204
Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na+ and H2O Jin-an ZhaoFu-de Ren Original Paper 09 July 2020 Article: 203
Theoretical study of CO2 hydrogenation on Cu surfaces Rong WangBeien ZhuYi Gao Original Paper 09 July 2020 Article: 202
Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule Yao-Dong SongQian-Ting WangQiang Ni Original Paper 08 July 2020 Article: 201
Molecular basis of the beta-lactamase protein using comparative modelling, drug screening and molecular dynamics studies to understand the resistance of β-lactam antibiotics Meshari Alazmi Original Paper 07 July 2020 Article: 200
Novel B-C binary fullerenes following the isolated B4C3 hexagonal pyramid rule Miao YanXin-Xin TianSi-Dian Li Original Paper 07 July 2020 Article: 199
Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide Xusheng HuangWencheng ZhangZhaojun Xian Original Paper 06 July 2020 Article: 198
Inverse in silico–in vitro fishing of unexpected paroxetine kinase targets from tumor druggable kinome Weiyan ZhouHongbo YangHaifeng Wang Original Paper 04 July 2020 Article: 197
A molecular dynamics study on the buckling behavior of single-walled carbon nanotubes filled with gold nanowires S. AjoriH. ParsapourR. Ansari Original Paper 04 July 2020 Article: 196
Approximate energy spectra of improved generalized Mobius square potential (IGMSP) for some diatomic hydride molecules Uduakobong S. OkorieAkpan N. IkotEphraim O. Chukwuocha Original Paper 04 July 2020 Article: 195
Modeling of butyric acid recognition by molecular imprinted polyimide Cao Nhat LinhOlga V. DuvanovaPavel N. Nesterenko Original Paper 03 July 2020 Article: 194
Radial distribution function for liquid gallium from experimental structure factor: a Hopfield neural network approach F. S. CarvalhoJ. P. Braga Original Paper 03 July 2020 Article: 193
Effect of substitutional and vacancy defects on the electrical and mechanical properties of 2D-hexagonal boron nitride T. Chaitanya SagarViswanath Chinthapenta Original Paper 03 July 2020 Article: 192