Ligand-based G Protein Coupled Receptor pharmacophore modeling: Assessing the role of ligand function in model development [0.03%]
基于配体的G蛋白偶联受体药效团模型：评估配体功能在建模中的作用
P Castleman,G Szwabowski,D Bowman et al.
P Castleman et al.
Integral membrane proteins in the G Protein-Coupled Receptor (GPCR) class are attractive drug development targets. However, computational methods applicable to ligand discovery for many GPCR targets are restricted by limited numbers of know...
Structures, binding energies and non-covalent interactions of furan clusters [0.03%]
呋喃团簇的结构、结合能及非共价相互作用
Alhadji Malloum,Jeanet Conradie
Alhadji Malloum
Understanding of the furan solvent is subjected to the knowledge of the structures of the furan clusters and interactions taking place therein. Although, furan clusters can be very important to determine the dynamics and the properties of t...
QSAR and deep learning model for virtual screening of potential inhibitors against Inosine 5' Monophosphate dehydrogenase (IMPDH) of Cryptosporidium parvum [0.03%]
基于QSAR和深度学习的抗Cryptosporidium parvum次黄嘌呤单磷酸脱氢酶(IMPDH)抑制剂虚拟筛选模型研究
Misgana Mengistu Asmare,Nitin Nitin,Soon-Il Yun et al.
Misgana Mengistu Asmare et al.
Cryptosporidium parvum (Cp) causes a gastro-intestinal disease called Cryptosporidiosis. C. parvum Inosine 5' monophosphate dehydrogenase (CpIMPDH) is responsible for the production of guanine nucleotides. In the present study, 37 known ure...
S Ajori,A Ameri,R Ansari
S Ajori
In the present work, molecular dynamics (MD) simulations are used to investigate the impact behavior of single-walled carbon nanotubes (SWCNTs) with free boundary conditions in two directions, i.e. vertical and horizontal. To consider the e...
Enhancement of absorption capacity, optical and non-linear optical properties of graphene oxide nanosheet [0.03%]
石墨烯氧化物纳米片的吸光能力及光学非线性性质增强研究
Crevain Souop Tala Foadin,Fridolin Tchangnwa Nya,Alhadji Malloum et al.
Crevain Souop Tala Foadin et al.
We studied the absorption capacity, optoelectronic and non-linear optical (NLO) properties of graphene oxide nanosheet (GON) and its doped derivatives with aluminum (-Al) atoms. The investigations have been performed using three functionals...
R•-hole interactions of group IV-VII radical-containing molecules: A comparative study [0.03%]
第IV-VII族含自由基分子的环阱相互作用：比较研究
Mahmoud A A Ibrahim,Yasmeen A M Mohamed,Heba S M Abd Elhafez et al.
Mahmoud A A Ibrahim et al.
For the first time, the potentiality of the sp2-hybridized group IV-VII radical (R•)-containing molecules to participate in R•-hole interactions was comparatively assessed using •SiF3,•POF2, •SO2F, and •ClO3 models in the trigonal pyr...
Parallel-slipped π-π electron-donor-acceptor in adsorption process: Molecular dynamics simulation [0.03%]
吸附过程中并行滑移的π-π给体-受体相互作用：分子动力学模拟研究
Zhen Chen,Wei Ma,Guang Lu et al.
Zhen Chen et al.
Molecular dynamics simulation was used to study the adsorption of single wall carbon nanotubes (SCNT) in levofloxacin (LEV) solutions of different concentrations by Radial distribution function, mean square displacement and interaction ener...
Mechanistic insights into the dehydrogenation of formaldehyde, formic acid and methanol using the Pt4 cluster as a promising catalyst [0.03%]
使用Pt4簇作为有前景的催化剂对甲醛、甲酸和甲醇脱氢的机理性见解
Thuy Thi Phan,Linh Thao Thi Dao,Ly Phương Thi Giang et al.
Thuy Thi Phan et al.
Reaction mechanisms of the dehydrogenation of formaldehyde, formic acid and methanol on the Pt4 cluster were computationally investigated using density functional theory (DFT) with the B3LYP functional in the conjunction with the aug-cc-pVT...
The role of temperature in the binding of the disordered epitope region of human thrombopoietin to antibody: A molecular dynamics simulations study [0.03%]
温度在人类血小板生成素无序表位区与抗体结合中的作用：分子动力学模拟研究
Apoorva Badaya,Yellamraju U Sasidhar
Apoorva Badaya
The N-terminal domain (163 residues) of Human thrombopoietin (hTPO) is highly conserved and responsible for the receptor-binding. The crystal structure of free hTPO is not yet available, but the crystal structure of its receptor-binding dom...
II-VI core/shell quantum dots and doping with transition metal ions as a means of tuning the magnetoelectronic properties of CdS/ZnS core/shell QDs: A DFT study [0.03%]
II-VI核心/壳量子点和过渡金属离子的掺杂作为调节CdS / ZnS核心/壳QDs磁电子性质的方法：DFT研究
Pragati Malik,Rakhi Thareja,Jyoti Singh et al.
Pragati Malik et al.
This paper examines the alterations in the properties of II-VI Quantum Dots (QDs) when these are coated with a shell made of another material of the same family and investigates the structural, electronic and magnetic properties of doped Cd...