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JOURNAL OF MOLECULAR GRAPHICS & MODELLING

IF3
论文数142
被引数
期刊论文 142
发表时间
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Pose-recovery-qualified multi-conformer, multi-seed docking prioritizes GalA2 as a structural hypothesis for human N-terminal maltase-glucoamylase姿态恢复认证的多构象、多种子对接优先选择GalA2作为人N端麦芽糖-淀粉酶的结构假设
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-28
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deleteNivea Mabel; Leonardo Batista; Janaina M. Lima; Ana Beatriz Medeiros; Hugo M. Lisboa; Matheus Augusto Bittencourt Pasquali
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Corrigendum to “A computational study to determine the role of σ-hole in Br/OH substituted nido-carborane and its binding capabilities” [J. Mol. Graph. Mod. 127, (2024), 108680]勘误：“关于确定σ-空穴在Br/OH取代的nido-碳硼烷及其结合能力中的作用”的计算机研究[J. Mol. Graph. Mod. 127, (2024), 108680]
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-28
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PREAI
deleteArchan Ravi Sankar; Sermarajan Arunachalam; Ramachandran Gnanasekaran
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In silico insights into the mechanistic consequences of the MEK2 Glu207Lys mutation in the CFC4 syndrome对CFC4综合征中MEK2 Glu207Lys突变机制后果的计算机模拟研究
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-27
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deleteKinga Kurowska; Małgorzata Borczyk; Kacper Łukasiewicz; Sabina Podlewska
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The Conformational Landscape of Dengue NS2B–NS3 Protease Is Modulated by Ligand Stereochemistry: An Integrated Molecular Dynamics, Markov State Modeling, and Explainable AI Study登革热NS2B–NS3蛋白酶的构象景观受配体立体化学的调控：一项整合分子动力学、马尔可夫状态建模和可解释AI的研究
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-27
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PREAI
deleteFarkad Bantun; Navaneet Chaturvedi; Naif A. Jalal; Hani Faidah; Ahmad O. Babalghith; Ayman K. Johargy; Shafiul Haque; Vijay Kumar
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Structural determinants of hydrogen peroxide tolerance in plant peroxidases: Distinct H2O2 accommodation and electrostatic profiles植物过氧化物酶中过氧化氢耐受性的结构决定因素：不同的H2O2容纳方式和静电轮廓
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-26
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PREAI
deleteJohn J. Castillo
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Generative design and computational characterization of pyrazoline-based EGFR kinase inhibitor candidates基于吡唑烷的EGFR激酶抑制剂的生成设计与计算表征
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-26
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PREAI
deleteKumud Bhendarkar; Pramod Khedekar; Md Ataul Islam; Deepali Wanode; Megha Ambatkar; Rupesh Chikhale
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Computational insights into isovitexin as a potential plant-derived corrosion inhibitor for iron, copper and aluminum: A DFT and Monte Carlo simulation study基于DFT和蒙特卡罗模拟的研究：对异鼠李黄素作为植物源性铁、铜和铝潜在腐蚀抑制剂的计算见解
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-24
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PREAI
deleteElizaveta V. Panova; Tatyana M. Burkhanova; Rebaz Anwar Omer; Rebaz Obaid Kareem; Yousif Hussein Azeez; Damir A. Safin
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Bioinformatic design of ASC PYD-targeting peptides and preliminary cellular evaluation of their encoding mRNAs基于生物信息学设计的ASC PYD靶向肽及其编码mRNA的初步细胞评价
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-23
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PREAI
deleteMahsa Karimian; Zahra Kianmehr; Maryam Ghobeh; Ali Es-haghi
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π-Spacer modulation of benzil based Schiff base chemosensors for copper ions recognition: DFT/TDDFT exploration of binding, charge transfer and optical response基于苯偶酰的席夫碱化学传感器的π-共轭桥调控对铜离子识别：结合、电荷转移和光学响应的DFT/TDDFT探究
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-23
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PREAI
deletenull Susheel; Nitesh Kumar; Sumit Sahil Malhotra; null Asha; Akshat Kant; Sunita Srivastava; Manoj Kumar Gupta; Azaj Ansari
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Modified NSAIDs as potential inhibitors of phosphopeptide recognition by the BRCA1 tandem BRCT domainNSAIDs的修饰体作为BRCA1串联BRCT结构域磷酸肽识别的潜在抑制剂
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-23
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PREAI
deleteSaeef Mohammed Hasan Abbas; Boris P. Gladkikh
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Integrated Structure-Based Discovery of Indole-Enriched Putative MDM2-Binding Hits Targeting the p53–MDM2 Interface基于结构的集成发现富集吲哚的潜在MDM2结合物，靶向p53–MDM2界面
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-23
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PREAI
deleteGülşah Aydın; Serdar Durdağı; Mine Yurtsever
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Decoding Structural Fingerprints of Matrix Metalloproteinase-9 Inhibitors Targeting the Medium-Sized S1′ Pocket靶向中等大小S1′口袋的基质金属蛋白酶-9抑制剂的结构指纹解码
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-21
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PREAI
deleteRupchand Pandit; Lucia Sessa; Indrasis Dasgupta; Stefano Piotto; Sk. Abdul Amin; Shovanlal Gayen
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Pressure-induced structural, vibrational and electronic evolution of ε-CL-20:A periodic DFT study压力诱导的ε-CL-20的结构、振动和电子演化：一项周期性DFT研究
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-20
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PREAI
deleteJincheng Ji; Yonghua Yu; Yu Qiu; Junjie Xu; Weihua Zhu
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A Proteome-Scale Reverse Screening Approach Reveals Multi-Target Interactions of Anthraquinone Derivatives in Cancer-Related Pathways基于蛋白质组学的反向筛选方法揭示蒽醌衍生物在癌症相关通路中的多靶点相互作用
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-19
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PREAI
deleteFaezeh Ramezani Pastaky; Hassan Hassani Kumleh; Seyed Shahriar Arab; Mohammad Hossein Rezadoost; Mohammad Mahdi Taghvaei
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Binding roles of major components and new inhibitor from Andrographis paniculata targeting SARS-CoV-2 main protease using molecular dynamics simulations, density functional theory, and in vitro study利用分子动力学模拟、密度泛函理论及体外研究探讨穿心莲中主要成分和新抑制剂靶向SARS-CoV-2主蛋白酶的结合作用
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-19
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PREAI
deleteAunlika Chimprasit; Nopawit Khamto; Sathid Aimjongjun; Supa Hannongbua; Patchreenart Saparpakorn
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First-principles predictions of Co/V-doped MoS2 for alkali metal ion storage: Electronic structure modulation and electrochemical performance基于第一性原理预测的Co/V掺杂MoS2用于碱金属离子存储：电子结构调控与电化学性能
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-19
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PREAI
deleteYuda Lin; Ziqing Lin; Huidan Lin; SuZhen He
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Comparative DFT and molecular dynamics investigation of PFAS adsorption on heteroatom-engineered metal–organic framework linker models比较DFT和分子动力学对异原子工程金属-有机框架连接器模型上PFAS吸附的研究
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-17
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PREAI
deleteRahul Verma; Satvik Rastogi; Vanshika Mishra; Arvind Misra; Debabrata Ghosh; Satyakam Patnaik
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PRAXIS-MD: a long-term brain-enhanced agent framework for end-to-end molecular dynamics researchPRAXIS-MD：一种用于端到端分子动力学研究的长期脑增强智能体框架
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-17
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PREAI
deleteZhenyu Ma; Chunyi Yang; Jingyi Zhu; Yuyang Song; Letian Yang; Limei Xu; Min Xiao; Xukai Jiang
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Unveiling the structural, Elastomechanical, and optoelectronic properties of HfHgX2 (X = S, Se, Te) ternary Chalcogenides: A first-principles study揭示HfHgX2（X = S，Se，Te）三元硫属化合物的结构、弹性力学和光电性质：第一性原理研究
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IF3
delete2026-10-17
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PREAI
deleteSadaf Bashir; Naif Almakayeel; Nadia Ayari; Farah Andleeb; Hira Iqbal; Muhammad Nasir Rasul
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Evaluating FoldX 5.1 for MAVISp Stability Data Collection评估FoldX 5.1用于MAVISp稳定性数据收集
deleteJOURNAL OF MOLECULAR GRAPHICS & MODELLING
IF3
delete2026-10-17
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PREAI
deleteAngeliki Vliora; Matteo Tiberti; Elena Papaleo
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