CFlowAMP: Property controllable De Novo AMP design via integrating ESM-2 with conditional flow matching [0.03%]
CFlowAMP：通过整合ESM-2与条件流匹配进行可调控从头开始的AMP设计
Jia Chen,Yongquan Jiang,Kuanping Gong et al.
Jia Chen et al.
The escalation of antimicrobial resistance (AMR) has become a major global public health threat, creating an urgent need for novel antimicrobial therapeutics. Antimicrobial peptides (AMPs), owing to their unique mechanisms of action and low...
Electronic structure and spin delocalization in Blatter radical derivatives: A computational study [0.03%]
布吕特勒自由基衍生物的电子结构及自旋离域性：基于理论计算的研究
Ying Gao,Yong Wu,Bo Ren et al.
Ying Gao et al.
Blatter radicals are well known for their exceptional thermodynamic stability. Here, a systematic density functional theory (DFT) investigation was carried out on the Blatter radical and its derivatives (1-7, 2-X, 3-X and 7-X) to explore ho...
Molecular dynamics simulations to investigate Mycobacterium tuberculosis DNA-gyrase-fluoroquinolone complexes [0.03%]
分子动力学模拟研究结核杆菌DNA回旋酶-氟喹诺酮复合物
Iglika Lessigiarska,Petko Alov,Antonia Diukendjieva-Todorova et al.
Iglika Lessigiarska et al.
The widespread use of fluoroquinolone antibiotics to treat Mycobacterium tuberculosis (Mtb) infections has led to a rise in fluoroquinolone-resistant Mtb strains, mainly due to specific mutations in the target DNAgyrase. To overcome this re...
Identification of novel quinoxaline linked oxadiazole derivatives as α-glucosidase inhibitors through homology modelling based in silico screening and in vitro evaluation [0.03%]
基于同源模建的计算机虚拟筛选及体外评价相结合发现α-糖苷酶抑制剂新型喹唑啉并噁二唑类化合物
Ojasvi Gupta,Tathagata Pradhan,Gita Chawla
Ojasvi Gupta
Inhibition of the α-glucosidase enzyme is an established therapeutic strategy for managing type 2 diabetes mellitus (T2DM) by delaying carbohydrate digestion and attenuating postprandial hyperglycemia. Quinoxaline and oxadiazole scaffolds,...
Tunable electronic landscape in covalently linked dimer graphene architectures: Heteroatom engineering for selective monitoring and capture of toxic gases [0.03%]
共价连接的二聚体石墨烯体系结构中可调的电子景观：用于选择性监测和捕获有毒气体的杂原子工程
Ghadah M Al-Senani,Manal M Alkhamisi,Mahmoud A S Sakr et al.
Ghadah M Al-Senani et al.
Density functional theory (DFT) calculations are employed to investigate the structural, electronic, and gas-monitoring properties of pristine covalently linked dimer armchair hexagonal graphene (2AHG) and its heteroatom-doped derivatives (...
Discovery of WRN helicase inhibitors by 3D-CNN docking and ML consensus from traditional Chinese medicine monomers [0.03%]
基于三维卷积神经网络的对接及机器学习共识筛选传统中药单体WRN解旋酶抑制剂
Shu-Chi Cho,Yi-Wen Wang,Chien-An Chu et al.
Shu-Chi Cho et al.
The Werner syndrome (WRN) helicase is a validated synthetic-lethal vulnerability in cancers with microsatellite instability (MSI), making WRN inhibition a potential target for cancer treatment. Therefore, a computer-aided drug discovery (CA...
Structure-based drug design of sanguinarine derivatives targeting Babesia microti lactate dehydrogenase through computational approaches [0.03%]
基于结构的逐梦草衍生化合物药物设计靶向巴贝斯虫乳酸脱氢酶的计算方法
Md Ahad Ali,Taha Alqahtani,Emad Rashad Sindi et al.
Md Ahad Ali et al.
Babesia microti is a tick-borne apicomplexan parasite of emerging public health importance, particularly in the northeastern United States. Current medications (e.g., atovaquone, azithromycin, clindamycin, and quinine) display limited effic...
Molecular encapsulation of hydroxychloroquine by cucurbit[n]urils: A combined molecular dynamics simulation and quantum chemical study [0.03%]
分子动力学模拟和量子化学研究结合揭示瓜尔[n]脲对羟氯喹的包合作用
Nadtanet Nunthaboot,Paweena Wongngam,Chananya Rajchakom et al.
Nadtanet Nunthaboot et al.
The inclusion complexation of hydroxychloroquine (HCQ), a biologically active pharmaceutical compound, with three cucurbit[n]urils, CB[6], CB[7], and CB[8], was investigated using a combination of molecular dynamics simulations and quantum ...
Ab-initio study of electronic structure, optical response, and thermoelectric performance of Be4TeO7 semiconductor [0.03%]
关于Be4TeO7半导体的电子结构、光学响应和热电性能的第一性原理研究
Z Fadil,A Jabar,S Benyoussef et al.
Z Fadil et al.
The ab initio study on the cubic phase compound Be4TeO7 here indicates stability in structure and a wide direct band gap of 3.45 eV, suitable for transparent or insulator use. It shows very high mechanical stiffness and elastic anisotropy, ...
Multi-representation machine learning approaches for screening aurora kinases A & B inhibitors and insights from structural alerts [0.03%]
用于筛选aurora激酶A和B抑制剂的多表示机器学习方法及结构警报的新见解
Asheesh Kumar,Hillul Chutia,Selvaraman Nagamani
Asheesh Kumar
The Aurora kinase (AURK) family enzymes are almost identical to the serine or threonine kinase (STK), and they are essential for various cell functions, including cell cycle to cell division. Aurora kinases A (AURKA) and B (AURKB) play a vi...