Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: SN2 type reactions, a case study [0.03%]
化学反应中复杂结合、电荷转移和结构变化的拓扑描述：SN2型反应为例
Rosana M Lobayan,Roberto C Bochicchio,Alejandro D Marturet
Rosana M Lobayan
In this report we deeply explore the electron rearrangements for a chemical reaction case study of the SN2 type OH- + CH3-CN ↔ HO-CH3 + CN-, within the topological formalism of QTAIM model in its local and the non-local or integrated form ...
Physisorption and chemisorption of CO2 on Fe-MIL-88B derivatives: Impact of the functional groups on the electronic properties and adsorption tendency - A theoretical investigation [0.03%]
Fe-MIL-88B衍生物的CO2物理吸附和化学吸附：官能团对电子性质和吸附倾向的影响——理论研究
Nguyen Thi Thu Ha,Ha Thi Thao,Nguyen Ngoc Ha
Nguyen Thi Thu Ha
The carbon dioxide adsorption process on Fe-MIL-88B-X (X = -H, -OH, -CH3, -CN, -F, -NH2) derivatives was investigated using a combination of the density functional theory approach, taking into account van der Waals (vdW) interactions (DFT-D...
PyProtModel: An easy to use GUI for comparative protein modeling [0.03%]
PyProtModel：一个易于使用的比较建模程序的图形用户界面（GUI）
Mohsen Sisakht,Peyman Bemani,Mir Behrad Aghazadeh Ghadim et al.
Mohsen Sisakht et al.
A deep insight into the 3D structures of the proteins is essential to understand their functions and will be helpful in drug design and making decisions for the treatment of diseases. The 3D structure for less than one-thousandth of the pro...
Alpha-lipoic acid analogues in the regulation of redox balance in epilepsy: A molecular docking and simulation study [0.03%]
类α-烟酸在癫痫氧化还原平衡调节中的作用：分子对接及模拟研究
Muhammad Shahid Javaid,Ana Antonic-Baker,Eleni Pitsillou et al.
Muhammad Shahid Javaid et al.
Objective: Oxidative stress is one of the pathophysiological mechanisms implicated in drug-resistant epilepsy. Recurrent seizures and prolonged treatment with anti-seizure medicines (ASMs) can produce reactive oxygen spec...
Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicase [0.03%]
SARS-CoV-2 NSP 13解旋酶的灵活性及抑制分子动力学模拟
Bryan A Raubenolt,Naeyma N Islam,Christoper M Summa et al.
Bryan A Raubenolt et al.
The helicase protein of the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is both a good potential drug target and very flexible. The flexibility, and therefore its function, could be reduced through knowledge of these motion...
Insights from molecular dynamics simulations of albumin adsorption on hydrophilic and hydrophobic surfaces [0.03%]
分子动力学模拟研究白蛋白在亲水和疏水面的吸附行为
Mohammad Moulod,Saeed Moghaddam
Mohammad Moulod
Protein adsorption at the surface affects the material biocompatibility directly as it is the first reaction that happens when a foreign material comes in contact with blood. In this study, the mechanism of albumin adsorption on hydrophilic...
Electronic and transport property of two-dimensional boron phosphide sheet [0.03%]
二维 BP 纳米片的电子及传输性能研究
Rajkumar Mondal,N Bedamani Singh,Jyotirmoy Deb et al.
Rajkumar Mondal et al.
Using density functional theory (DFT) approach, we have investigated the effect of strain on the electronic properties of two-dimensional (2D) boron phosphide (BP) sheet. With the increase in uniaxial and biaxial tensile strain band gap inc...
Potential inhibitors for peroxiredoxin 6 of W. bancrofti: A combined study of modelling, structure-based drug design and MD simulation [0.03%]
基于理论计算发现盘尾丝虫病病原菌过氧化氢酶蛋白Peroxiredoxin 6抑制剂的研究
Muthusamy Sureshan,Dhamodharan Prabhu,Immanuel Aruldoss et al.
Muthusamy Sureshan et al.
Lymphatic filariasis (LF), a mosquito-borne parasitic disease caused by nematode Wuchereria bancrofti in tropical and sub-tropical countries. These nematodes are transferred into the human host when the infected mosquito carrying L3 larvae ...
Self-docking and cross-docking simulations of G protein-coupled receptor-ligand complexes: Impact of ligand type and receptor activation state [0.03%]
GPCR-配体复合物的自我对接与交叉对接模拟：配体类型和受体激活状态的影响
Brittany N Thomas,Abby L Parrill,Daniel L Baker
Brittany N Thomas
G protein-coupled receptors (GPCR) are the largest family of cell surface receptors in vertebrates. Their abundance and role in nearly all physiological systems make GPCR the largest protein family targeted for development of pharmaceutical...
Studies on ligand-based pharmacophore modeling approach in identifying potent future EGFR inhibitors [0.03%]
基于配体的药效团方法在寻找未来EGFR抑制剂中的研究
Gulam Moin Shaikh,Manikanta Murahari,Shikha Thakur et al.
Gulam Moin Shaikh et al.
Epidermal growth factor receptor (EGFR) is a validated drug target for cancer chemotherapy. Mutations in EGFR are directly linked with the development of drug resistance and this has led for the development of newer drugs in quest for more ...