Synergizing GA-XGBoost and QSAR modeling: Breaking down activity aliffs in HDAC1 inhibitors [0.03%]
遗传算法-XGBoost与QSAR模型的结合：组蛋白去乙酰基酶抑制剂活性算法的破解
Rahul D Jawarkar,Suraj Mali,Prashant K Deshmukh et al.
Rahul D Jawarkar et al.
The work being presented now combines severe gradient boosting with Shapley values, a thriving merger within the field of explainable artificial intelligence. We also use a genetic algorithm to analyse the HDAC1 inhibitory activity of a bro...
Understanding the interaction mechanisms of active compounds extracted from Tabernaemontana penduliflora on the surface of magnetite (111) nanoparticles in aqueous medium by DFT and MD approaches [0.03%]
采用DFT和MD方法研究从Tabernaemontana penduliflora中提取的活性化合物与磁铁矿（111）纳米粒子表面的作用机制
Fredy Harcel Kamgang-Djioko,Christelle Ivane Azambou,Lucresse Kora Nguena Tiomo et al.
Fredy Harcel Kamgang-Djioko et al.
Computational techniques have been used to analyze the molecules of 10-hydroxycoronahydine (HC) and voacangine hydroxyindolenine (VH) molecules with the aim of studying the effect of base and temperature on their interaction mechanisms duri...
Base-catalyzed thiol-epoxy reactions: Energetic and kinetic evaluations [0.03%]
基于碱催化的硫醇-环氧树脂反应：能量和动力学评估
Belma Gjergjizi Nallbani,Memet Vezir Kahraman,Isa Degirmenci
Belma Gjergjizi Nallbani
The mechanism of the base-catalyzed thiol-epoxide stage of the thiol-ene/thiol-epoxide curing process was investigated using quantum chemical tools. This study searched for conventional tertiary amines with low to medium basicity as initiat...
MolecularWebXR: Multiuser discussions in chemistry and biology through immersive and inclusive augmented and virtual reality [0.03%]
分子WebXR：通过沉浸式和包容性的增强现实和虚拟现实进行化学和生物学的多用户讨论
Fabio J Cortés Rodríguez,Gianfranco Frattini,Sittha Phloi-Montri et al.
Fabio J Cortés Rodríguez et al.
MolecularWebXR is a new web-based platform for education, science communication and scientific peer discussion in chemistry and biology, based on modern web-based Virtual Reality (VR) and Augmented Reality (AR). With no installs as it is al...
Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 models [0.03%]
结合CHARMM36和Martini2模型的小球状蛋白质双尺度杂化模拟框架标定
Manjul Yadav,Shalmali Kharche,Shikha Prakash et al.
Manjul Yadav et al.
Multi-scale models in which varying resolutions are considered in a single molecular dynamics simulation setup are gaining importance in integrative modeling. However, combining atomistic and coarse-grain resolutions, especially for coarse-...
Absorption study of fat-soluble vitamins into dipalmitoylphosphatidylcholine (DPPC) bilayer by MD simulations [0.03%]
基于MD模拟研究脂溶性维生素在二棕榈酰卵磷脂双分子层中的吸收行为研究
Chanya Phromchaloem,Narissara Na Nakorn,Laksamee Muensritharam et al.
Chanya Phromchaloem et al.
Retinol, α-tocopherol and phylloquinone (vitamins A, E, and K) are presented in high concentrations within the chloroplast and leaves of most plants. They are fat-soluble vitamins and absorb similarly to other dietary lipids. Because the m...
Adsorption of sulfur mustard on the transition metals (TM = Ti2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) porphyrins induced in carbon nanocone (TM-PCNC): Insight from DFT calculation [0.03%]
碳纳米锥(TM-PCNC)上杂环金属卟啉诱导的二甲基亚砜吸附性能及其机理探讨：基于DFT计算
Ahmad Saeed Hessen,Nahed Mahmood Ahmed Alsultany,Hala Bahir et al.
Ahmad Saeed Hessen et al.
The density functional theory (DFT) method is applied to investigate the ability of transition metals porphyrins induced in carbon nanocone (TM-PCNC, TM = Ti2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) for identifying and eliminating undesir...
Muhammad Mudassar Hassan,Xiang-Feng Pan,De-Min Yu et al.
Muhammad Mudassar Hassan et al.
Porphyrazine and tetrakis porphyrazine are examples of organic compounds with complicated structures of rings. Physicists and chemical researchers have been interested in these structures because of their highly conjugated systems, which le...
Unraveling Interleukin-1β inhibition: Computational insights into anti-inflammatory compound selection for inflammatory disorders [0.03%]
解开 interleukin-1β 抑制的奥秘：计算见解指导抗炎化合物选择以应对炎症性疾病
Madiha Sardar,Ali Raza Siddiqui,Nadeem Ahmad et al.
Madiha Sardar et al.
The multifaceted impact of IL-1β has been proposed to have a central role in a spectrum of immunological responses spanning physiological reactions to aggressive inflammatory reactions and autoimmune disorders. Once IL-1β binds to its cog...