Isamura相关文献与解析，生知库 | 链接生命科学的每一步

Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations

将非共价相互作用纳入迁移学习高斯过程回归模型用于分子模拟

期刊:Journal of Chemical Theory and Computation

影响因子:5.5

doi:10.1021/acs.jctc.4c00402

Brown, Matthew L; Isamura, Bienfait K; Skelton, Jonathan M; Popelier, Paul L A

发表日期：2024

文献求助收藏

Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine-learned force field FFLUX

利用超参数迁移学习快速构建各向异性高斯过程回归模型：设计及其在机器学习力场 FFLUX 中的应用

期刊:Physical Chemistry Chemical Physics

影响因子:2.9

doi:10.1039/d4cp01862a

Isamura, Bienfait K; Popelier, Paul L A

发表日期：2024

文献求助收藏

Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn(ii), Co(ii) and Ni(ii) complexes - combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CLPro

探索新型吗啉衍生物生物活性 Mn(ii)、Co(ii) 和 Ni(ii) 复合物的抗氧化、抗菌、细胞毒性和生物热力学特性 - 结合针对 DNA/BSA/SARS-CoV-2 3CLPro 的实验和理论测量

期刊:RSC Medicinal Chemistry

影响因子:4.1

doi:10.1039/d2md00394e

Karunganathan Sakthikumar, Bienfait Kabuyaya Isamura, Rui Werner Maçedo Krause

An Integrated Analysis of Mechanistic Insights into Biomolecular Interactions and Molecular Dynamics of Bio-Inspired Cu(II) and Zn(II) Complexes towards DNA/BSA/SARS-CoV-2 3CL(pro) by Molecular Docking-Based Virtual Screening and FRET Detection

基于分子对接虚拟筛选和FRET检测的生物启发式Cu(II)和Zn(II)配合物与DNA/BSA/SARS-CoV-2 3CL(pro)相互作用的机制及分子动力学综合分析

期刊:Biomolecules

影响因子:4.8

doi:10.3390/biom12121883

Sakthikumar, Karunganathan; Isamura, Bienfait Kabuyaya; Krause, Rui Werner Maçedo

Comprehensive Assessment of Biomolecular Interactions of Morpholine-Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2'-Bipyridine as Potential Anticancer and SARS-CoV-2 Agents: A Synergistic Experimental and Structure-Based Virtual Screening

吗啉基混合配体Cu(II)和Zn(II)配合物作为潜在抗癌和SARS-CoV-2药物的生物分子相互作用综合评估：协同实验和基于结构的虚拟筛选

期刊:Bioinorganic Chemistry and Applications

影响因子:4.1

doi:10.1155/2022/6987806

Sakthikumar, Karunganathan; Krause, Rui Werner Maçedo; Isamura, Bienfait Kabuyaya

Unprecedented robustness of physics-informed atomic energy models at and beyond room temperature

物理学信息驱动的原子能模型在室温及更高温度下展现出前所未有的稳健性

Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations

将非共价相互作用纳入迁移学习高斯过程回归模型用于分子模拟

Transfer learning of hyperparameters for fast construction of anisotropic GPR models: design and application to the machine-learned force field FFLUX

利用超参数迁移学习快速构建各向异性高斯过程回归模型：设计及其在机器学习力场 FFLUX 中的应用

Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bioactive Mn(ii), Co(ii) and Ni(ii) complexes - combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CLPro

探索新型吗啉衍生物生物活性 Mn(ii)、Co(ii) 和 Ni(ii) 复合物的抗氧化、抗菌、细胞毒性和生物热力学特性 - 结合针对 DNA/BSA/SARS-CoV-2 3CLPro 的实验和理论测量

An Integrated Analysis of Mechanistic Insights into Biomolecular Interactions and Molecular Dynamics of Bio-Inspired Cu(II) and Zn(II) Complexes towards DNA/BSA/SARS-CoV-2 3CL(pro) by Molecular Docking-Based Virtual Screening and FRET Detection

基于分子对接虚拟筛选和FRET检测的生物启发式Cu(II)和Zn(II)配合物与DNA/BSA/SARS-CoV-2 3CL(pro)相互作用的机制及分子动力学综合分析

Comprehensive Assessment of Biomolecular Interactions of Morpholine-Based Mixed Ligand Cu(II) and Zn(II) Complexes of 2,2'-Bipyridine as Potential Anticancer and SARS-CoV-2 Agents: A Synergistic Experimental and Structure-Based Virtual Screening

吗啉基混合配体Cu(II)和Zn(II)配合物作为潜在抗癌和SARS-CoV-2药物的生物分子相互作用综合评估：协同实验和基于结构的虚拟筛选