A new insight of structures, bonding and electronic properties for 6-mercaptopurine adsorbed on M@Au12 (M=Au, Ag, Pd and Pt) Nanoclusters: a theoretical perspective [0.03%]
关于M@Au12(M = Au, Ag, Pd和Pt)纳米簇吸附6-巯基嘌呤的结构、键合及电子性质的新见解(一种理论视角)
Hongjiang Ren,Panpan Wang,Gang Zhu et al.
Hongjiang Ren et al.
The metal complexes M@Au12-6MP (M = Au, Ag, Pd and Pt) have been investigated theoretically using B3LYP//6-311++G (d, p) and M06-L//def2-TZVP methods. The electronic and energy properties were analyzed. The results show that either in the g...
Combinatorial chemistry-driven In silico design and computational evaluation of covalent peptidomimetic SARS-CoV-2 main protease inhibitors via structure-based virtual screening and multivariate analysis [0.03%]
基于组合化学的计算机设计及计算评价冠状病毒主蛋白酶共价肽类抑制剂的虚拟筛选及多元分析研究
Alessia Bono,Gabriele La Monica,Federica Alamia et al.
Alessia Bono et al.
The COVID-19 pandemic has underscored the urgent need for specific pharmacological treatments beyond existing vaccines. One of the most attractive targets for antiviral therapies development is the SARS-CoV-2 Main Protease (MPRO), a key enz...
Unveiling the chlorinated aliphatic hydrocarbon contaminants sensing properties of the biphenylene network through DFT calculations [0.03%]
通过DFT计算揭示联苯稀烃网络氯代脂肪烃污染物传感性质
Erwin García-Hernández
Erwin García-Hernández
Biphenylene, a recently synthesized graphene allotrope, has demonstrated potential for pollutant adsorption and sensing applications. In this study, we investigate the interactions between biphenylene and three chlorinated aliphatic hydroca...
Exploring the capabilities of metal-doped phthalocyanine (MPC, M = Co, Cu, Fe, Ni, Zn) for adsorption of CO2: A DFT study [0.03%]
基于DFT计算的金属取代酞菁(MPC，M=Co,Cu,Fe,Ni,Zn)对CO2吸附性能的研究
Khalida Abaid Samawi,Shaimaa Imad Ali,Taghried A Salman et al.
Khalida Abaid Samawi et al.
Phthalocyanine-based covalent organic frameworks (PC-COFs) are a novel subclass of COFs that integrate phthalocyanine units to enhance electronic, optical, and catalytic properties. These frameworks are particularly effective in CO2 adsorpt...
Thermal decomposition mechanism of HMX/DNAN at high temperatures by reactive molecular dynamics simulations [0.03%]
高温下HNMX/DNAN热分解机理的反应分子动力学模拟研究
Tianhao Li,Fang Chen,Guoqi Guo et al.
Tianhao Li et al.
This work investigated the thermal decomposition process of the HMX/DNAN melt-cast explosive system at high temperatures using reactive molecular dynamics. The initial reaction paths of the system and the effects of DNAN on the thermal deco...
Molecular dynamics investigation of cysteine mutations: Effects on calcium ion affinity and structural stability in the RET cysteine-rich domain [0.03%]
胱氨酸突变的分子动力学研究：对RET胱氨酸丰富区钙离子亲和力和结构稳定性的影响
Bithia R,George Priya Doss C
Bithia R
The RET receptor tyrosine kinase is essential for cell growth, differentiation, and survival. Its cysteine-rich domain (CRD) is crucial for ligand-induced dimerization, activation, and structural stability, significantly influenced by calci...
Adsorption of procarbazine anticancer drug over C24 and B12N12 nanocages: A comparative DFT study [0.03%]
DFT研究C24和B12N12纳米笼上抗肿瘤药物丙卡巴肼的吸附性能比较研究
Christian A Celaya,Carmen Martínez Del Sobral Sinitsyna,Luis Felipe Hernández-Ayala et al.
Christian A Celaya et al.
This research explores the interaction nature and adsorption energies of the anticancer agent procarbazine with C24 and B12N12 nanocages using Density Functional Theory (DFT), AbInitio Molecular Dynamics simulations (AIMD), and docking stud...
Unveiling the role of Pt doping on the sensor behavior of graphene-based ternary (Boron)x-(Nitrogen)y-(Carbon)z for (x=y=1, z=2) monolayer for detection of NO2 and SO2 gases [0.03%]
揭示Pt掺杂对石墨烯基三元材料（硼）x-（氮）y-（碳）z（x=y=1，z=2）单层膜的传感特性在NO2和SO2气体检测中的作用
Mustafa Habeeb Chyad,Abdulrahman T Ahmed,Shoira Formanova et al.
Mustafa Habeeb Chyad et al.
Fabricating efficient sensors for detecting various gasses is one of the major challenges in environmental monitoring and safety. There has been extensive research in recent years into the applications of 2D nanomaterials as gas sensors tha...
In silico discovery of multi-target small molecules and efficient siRNA design to overcome drug resistance in breast cancer via local therapy [0.03%]
通过局部治疗计算发现多靶点小分子和有效的siRNA设计以克服乳腺癌的药物耐药性
Seyed Mohammad Javad Hashemi,Hossein Ghalehnoei,Ali Barzegar et al.
Seyed Mohammad Javad Hashemi et al.
In this study, we designed an efficient siRNA for PKMYT1 gene knockdown and evaluated the binding affinity of various natural small molecules to key proteins associated with breast cancer through molecular docking and molecular dynamics (MD...
A DFT study of pure and M-encapsulated (M=Na and K) B40 fullerenes as potential sensors for the flutamide drug [0.03%]
纯B40及内嵌有M（M=Na和K）的B40富勒烯(M@B40)作为氟他胺药物潜在传感器的DFT研究
Zahra Bagherzadeh,Sharieh Hosseini,Mehdi Esrafili Dizaji
Zahra Bagherzadeh
Recent research has illustrated that B40 fullerene can function as a sensor for detecting biological molecules, including drugs. This study examined the electron sensitivity of pure and metal-encapsulated (M = Na and K) B40 fullerenes about...