On the transferability of pure electron correlation of quantum topologically defined molecular fragments at the CCSD(T) level [0.03%]
关于量子拓扑定义的分子片段纯电子相关的转移性（CCSD(T)水平）
Mark A Vincent,Paul L A Popelier
Mark A Vincent
The Interacting Quantum Atoms (IQA) method offers a route to calculate, directly from the two-particle-density-matrix, electron correlation energies for a quantum topological atom interacting with itself and with other atoms in a given syst...
Lily M Hunnisett,Pietro Sacchi,Andrew G P Maloney
Lily M Hunnisett
We have performed a benchmarking study to assess the performance of the CLP, UNI, CSD-OPCS16, DreidingII and Momany force fields available in the CSD Software. Our evaluation focused on the reproduction of experimental sublimation enthalpie...
Alice Dawson,Laura E Budd,David R Allan et al.
Alice Dawson et al.
Formamide, the simplest amide, forms an ambient-pressure crystal structure consisting of stacks of NH⋯O hydrogen-bonded layers. Here we report the effect of pressure extending to a maximum of 3.6 GPa on the crystal structures of formamide-...
Are we ready to fight the Nipah virus pandemic? An overview of drug targets, current medications, and potential leads [0.03%]
我们准备好抗击尼帕病毒大流行了吗？药物靶点、现有药品及潜在新药的概述
Siyun Yang,Supratik Kar
Siyun Yang
Nipah virus (NiV) is a high-lethality RNA virus from the family of Paramyxoviridae and genus Henipavirus, classified under Biosafety Level-4 (BSL-4) pathogen due to the severity of pathogenicity and lack of medications and vaccines. Direct ...
Theoretical aspects of interaction of the anticancer drug cytarabine with human serum albumin [0.03%]
抗肿瘤药物阿糖胞苷与人血清白蛋白相互作用的理论研究方面
Maryam Amirinasab,Maryam Dehestani
Maryam Amirinasab
Despite diagnostic and therapeutic methods, cancer is a major cause of death worldwide. Since anticancer drugs affect both normal and cancer cells, targeted drug delivery systems can play a key role in reducing the destructive effects of an...
A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations [0.03%]
用于对抗COVID-19的抗病毒药物favipiravir包封于碳、硼和氮化铝纳米管中的密度泛函色散校正计算及其与分子对接模拟相结合以获得最佳药物输送系统
Roqaya Albarakati,Ohoud Al-Qurashi,Zaki Safi et al.
Roqaya Albarakati et al.
Favipiravir (FAV) (6-fluoro-3-oxo-3,4-dihydropyrazine-2-carboxamide) is one of the most effective antiviral drugs which is cited for action against RNA-viral infections of COVID-19. In this study, density functional theory (DFT) calculation...
Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction [0.03%]
基于DFT和分子对接的天然产物分子结构、化学描述符及其对脂肪酶（1LPB）抑制的研究
Hamza Allal,Hacene Nemdili,Mohamed Amine Zerizer et al.
Hamza Allal et al.
Density functional theory (DFT) calculations and molecular docking have been carried out on natural products containing eugenol, gingerol, ascorbic acid, oleurpoein, piperine, hesperidin, quercetin, Luteolin, and curcumin in order to predic...
Chiral discrimination of cyclodecapeptide to anti-COVID-19 clinical candidates: a theoretical study [0.03%]
环十肽的手性分离以抗COVID-19临床候选药物：理论研究
Jian Yang,Xinqing Wang,Shuangshuang Ji et al.
Jian Yang et al.
Various undesirable side effects are frequently associated with isomers of chiral clinical agents. The separation of chiral medicines remains a challenging issue in the medicines research. In this work, we employed cyclic decapeptide as the...
Krisztina Hagymási
Krisztina Hagymási
The Nobel Assembly at Karolinska Institutet awarded the 2022 Nobel Prize in Physiology or Medicine to a Swedish geneticist, Svante Pääbo, for his discoveries concerning the genomes of extinct hominins and human evolution, for the sequenci...
Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFT [0.03%]
石墨烯氧化物和黄酮类化合物作为SARS-CoV-2变异体刺突蛋白的潜在抑制剂及其配体间的相互作用：分子对接及DFT的并行研究
Júlia Vaz Schultz,Mariana Zancan Tonel,Mirkos Ortiz Martins et al.
Júlia Vaz Schultz et al.
Nanocarriers allow the connection between biomolecules and other structures to enhance the treatment efficacy, through the biomolecule's properties to an existing drug, or to allow a better and specific delivery. Apigenin and orientin are b...