Predicting binding strength and dissociation kinetics of HIV-1 protease inhibitors Ritonavir, XK-263, and AHA-001 by molecular simulations [0.03%]
分子模拟预测抗HIV-1蛋白酶抑制剂Ritonavir，XK-263和AHA-001的结合强度及解离动力学参数
Tanumoy Banerjee,Mohammad Basit Akram,Udit Choudhury et al.
Tanumoy Banerjee et al.
Protein-ligand interactions are essential in developing new drugs for targeted drug delivery. Ritonavir, XK263, and AHA001 are inhibitors that can bind to Human Immunodeficiency Virus-1 (HIV-1) protease to disrupt its enzymatic activity. Ho...
Unveiling the therapeutic potential of artopetelin flavonoids through computational approaches as peroxisome proliferator-activated receptor-delta (PPARδ) agonists [0.03%]
通过计算方法揭示艺术派汀黄酮作为过氧化物酶体增殖激活受体delta(PPARδ)激动剂的治疗潜力
Ram Lal Swagat Shrestha,Ashika Tamang,Manila Poudel et al.
Ram Lal Swagat Shrestha et al.
Diabetes mellitus is a growing global health concern, with peroxisome proliferator-activated receptor-delta (PPARδ) emerging as a promising therapeutic target due to its role in glucose regulation. Flavonoids, a class of plant-derived bioa...
Computational Modelling of the structural, phase stability, electronic, optical, and elastic behaviour of layered perovskites Rb2AgAsM6 (M = Cl and F) halide materials for optoelectronics Devices [0.03%]
用于光电子器件的层状钙钛矿Rb2AgAsM6（M=Cl和F）卤化物材料的结构、相稳定性、电子、光学和弹性行为的计算模型
Muhammad Khuram Shahzad,Shoukat Hussain,Abhinav Kumar et al.
Muhammad Khuram Shahzad et al.
The computational modeling of Rb2AgAsM6 (M = Cl and F) double perovskite halides is thoroughly examined in this work using the DFT model. Rb2AgAsM6 compounds ensured their prospective utility by meeting stability requirements for cubic stru...
A comprehensive investigation of structural, mechanical and optoelectronics attributes of M2AsC (M = Zr, Hf, Ta, W) MAX phase carbides: A DFT investigation [0.03%]
基于DFT的二维MXene材料M2AX(M=Ti,V,NbTa,W)的结构、力学和光电性能研究
Mubashar Ali,Zunaira Bibi,Shamsa Kanwal et al.
Mubashar Ali et al.
This research utilizes first-principles calculations to systematically investigate the phase stability, mechanical properties, and optoelectronic characteristics of the M2AsC (M = Zr, Hf, Ta, and W) MAX phase carbides. The phase stability o...
Computational insights into substrate-assisted citrullination mechanisms of PAD2 isozyme: A comparative analysis of reaction pathways [0.03%]
基于PAD2同工酶底物辅助瓜氨酸化机制的计算研究：反应路径的比较分析
Erdem Çiçek,İpek Munar,Sesil Agopcan Çınar et al.
Erdem Çiçek et al.
Citrullination, catalyzed by protein arginine deiminase enzymes, involves the conversion of peptidyl-arginine to peptidyl-citrulline, disrupting protein interactions and leading to functional alterations. Despite the experimental studies on...
The simpler the better? Enthalpies of formation and entropies of short-chain chlorinated paraffins by ab initio, DFT, group additivity and semiempirical approximations [0.03%]
更简单更好？短链氯化石蜡形成焓和熵的从头算、DFT、基团贡献及半经验计算
Artem V Chaikin,Timofey P Rozov,Alexander S Ryzhako et al.
Artem V Chaikin et al.
An automated reaction-based approach coupled with DLPNO-CCSD(T)/CBS calculations was used to derive enthalpies of formation (ΔfH0) of 32 short-chain chlorinated paraffins (SCCPs) containing 10-13 C atoms and 3-11 Cl atoms. Absolute entropi...
Structure-function activity study of the unusual protein MAPK1-109aa encoded by the non-coding circular RNA hsa_circ_0004872 [0.03%]
非编码环形RNA hsa_circ_0004872 编码独特蛋白MAPK1-109aa 的结构功能活性研究
Jit Mondal,Sima Biswas,Sreekanya Roy et al.
Jit Mondal et al.
Circular RNAs are closed-loop single-stranded non-coding RNA molecules. Once considered as transcriptional junks, their physiological roles in the process of tumourigenesis have recently been being identified. In spite of belonging to the c...
Yi Sun
Yi Sun
We present an approach to Coarse Grain (CG) the Molecular Mechanics (MM) region in a thermodynamically consistent approach when the region is a protein backbone. This approach is achieved, via using 4 beads on each amino acid residue to rep...
Manipulating high Curie temperature of Sm/Ag doped ZnO monolayers by first-principles GGA+U study [0.03%]
基于第一性原理的GGA+U研究中由Sm/Ag掺杂调控ZnO单层居里温度
Hao Yuan,Yanfang Zhao,Yuanbin Xiao et al.
Hao Yuan et al.
This work studies the electronic structure, and magnetic properties of Sm/Ag doped ZnO monolayer by first-principles GGA + U calculations. The results show Sm-doped ZnO monolayer exhibits stable room temperature ferromagnetism with a high m...
Comparing models and experimental structures of the GPR101 receptor: Artificial intelligence yields highly accurate models [0.03%]
GPR101受体模型与实验结构的比较：人工智能产生高精度模型
Stefano Costanzi,Lea G Stahr,Giampaolo Trivellin et al.
Stefano Costanzi et al.
Experimental structures solved through cryo-electron microscopy have recently been published for GPR101, a G protein-coupled receptor (GPCR) implicated in the genetic condition X-linked acrogigantism (X-LAG). Here, we compared these experim...