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Journal of Molecular Graphics and Modelling 封面图

Journal of Molecular Graphics and Modelling

IF3
论文数470
被引数13303
期刊论文 470
发表时间
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Computational Evaluation of Dieticyclidine Adsorption and Detection Using Aluminum and Zinc Functionalized C60 Fullerene for Drug Detection铝和锌功能化C60富勒烯用于药物检测的计算评价：二环己胺吸附和检测
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-09
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PREAI
deleteRuaa M. Almotawa
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Thermal Titration Molecular Dynamics (TTMD) Reveals the Temperature-Dependent Structural Stability of Major Royal Jelly Protein 1热滴定分子动力学（TTMD）揭示了主要蜂王浆蛋白1的温度依赖性结构稳定性
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-09
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PREAI
deleteYelin Adalina; Gusnia Meilin Gholam; Dimas Andrianto; I.Made Artika; Siti Sumiati Solihat; Reny Sawitri; Naswandi Nur; Gunawan Tri Sandi Pasaribu; Raden Esa Pangersa Gusti; Eka Novriyanti; Meilina Pudjiani
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Discovery of potential TMPRSS2 inhibitors using integrated computational and experimental screening利用集成计算和实验筛选发现潜在的TMPRSS2抑制剂
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-08
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PREAI
deleteHuiru Xie; Qibo Hu; Qiuhong Zhang; Chao Zhang; Hong Yan; Xingzhou Li
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Toward safer bisphenols remediation: Range-Corrected DFT study of zero-valent metal-mediated bisphenols reduction迈向更安全的双酚类修复：基于零价金属介导的双酚类还原的校正范围DFT研究
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-07
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PREAI
deleteOlaide O. Wahab; Lukman O. Olasunkanmi; Krishna K. Govender; Penny P. Govender
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Artificial intelligence-assisted QSAR modeling of phenolic monoterpenes targeting Helicobacter pylori人工智能辅助的酚类单萜靶向幽门螺杆菌的定量构效关系建模
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-04
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PREAI
deleteStrahinja Kovačević; Simone Carradori; Damiano Iacovozzi; Milica Karadžić Banjac; Sanja Podunavac-Kuzmanović
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Structural evolution, mechanical and thermal stability of 7-40 mol% yttria-stabilized zirconia: First-principles investigation7-40 mol% 氧化钇稳定氧化锆的结构演化、力学和热稳定性：第一性原理研究
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-03
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PREAI
deleteMansingh Yadav; Yamini Sudha Sistla
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Covalent character of Cellobiose–Water hydrogen bonds revealed by ELF and QTAIM for enhanced dewatering and reactivity通过ELF和QTAIM揭示的纤维二糖-水氢键的共价特性以增强脱水与反应性
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-02
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deleteOAAI
deleteNelson Barrios; José G. Parra; Lokendra Pal
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A benchmarking-informed structure-based virtual screening strategy targeting Lm-PTR1: Leveraging the Northern African natural products database基于基准测试的靶向Lm-PTR1的结构化虚拟筛选策略：利用北非天然产物数据库
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-01
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PREAI
deleteMohamed Abdelfadil; Moataz A. Shaldam; Mostafa M. Elbadawi; Rofaida Salem; Wagdy M. Eldehna; Adnan A. Bekhit; Frank M. Boeckler; Stefan Günther; Tamer M. Ibrahim
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Calcium Dependent Conformational Changes in Human Transglutaminase 2 and its Implications in Celiac Disease钙依赖性构象变化在人类转谷氨酰胺酶2中的作用及其对乳糜泻的影响
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-01
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deleteSrimari Srikanth; Pavinap Priyaa Karthikeyan; Mezya Sezen; Dharineesh K. Sridhar; Karthikeya Doppalapudi; Taner Z. Sen; Venkatasubramanian Ulaganathan; Ragothaman M. Yennamalli
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In Silico identification of natural and synthetic inhibitors targeting KRAS mutants (G12D, G12V, and G12C) and wild-type in pancreatic cancer基于计算机模拟识别靶向胰腺癌中KRAS突变体（G12D、G12V和G12C）及野生型的天然和合成抑制剂
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-07-01
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PREAI
deleteHemantha Mani Kumar Chakravarthi Chanda; Sudheer Kumar Katari
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In-silico investigations of inhibition capabilities of selective estrogen receptor modulators against estrogen receptor - α (ER- α ) in breast cancer选择性雌激素受体调节剂对乳腺癌中雌激素受体-α（ER-α）抑制能力的计算机模拟研究
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-29
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PREAI
deleteChandraniv Dey; Praval Pratap Singh; Khushi Chinyoti; Ria Robins; Sudip Chakraborty
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Beyond the catalytic site: Voxilaprevir and Pasireotide as repurposed therapeutics for conformational inhibition of ADAR1超越催化位点：Voxilaprevir和Pasireotide作为ADAR1构象抑制的药物再利用疗法
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-27
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PREAI
deleteErick Bahena-Culhuac; Rodolfo Gamaliel Avila-Bonilla; Rodolfo Daniel Ávila-Avilés
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A mechanism-guided framework for prioritizing membrane-interaction anti-Vibrio peptides from peptidomics data基于机制的框架用于从肽组学数据中优先筛选膜相互作用抗弧菌肽
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-26
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PREAI
deleteSupatcha Lertampaiporn; Warin Wattanapornprom; Apiradee Hongsthong
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Dynamic remodeling of USP28 by the selective inhibitor CAS-010: Insights from DFT and molecular dynamics simulations选择性抑制剂CAS-010介导的USP28动态重塑：来自DFT和分子动力学模拟的见解
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-26
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PREAI
deleteCong Wang; Nana Tian; Huijie Han; Xiaokun Zhang; Dongchen Chu; Hong Yan
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Halide-encapsulated C24 fullerenes as molecular redox hosts for alkali metals: A density functional theory study卤化物封装的C24富勒烯作为碱金属的分子氧化还原宿主：一种密度泛函理论研究
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-26
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PREAI
deleteParvin Narimani; Zeinab Biglari; Mehdi Sahihi
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In Silico Identification of DNMT1 Inhibitors from the PlantCyc Database through Computational Approach to Assess the Anti-Cancer Potential of Nutraceutical Compounds in Breast Cancer通过计算方法从PlantCyc数据库中虚拟筛选DNMT1抑制剂，以评估乳腺癌中营养补充剂化合物的抗癌潜力
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-20
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PREAI
deleteRitika Parashar; Pankaj Taneja
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Theoretical study on manipulating core structure and energy level of non-fused ring electron acceptors in organic solar cells有机太阳能电池中非稠环电子受体的核心结构和能级调控的理论研究
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-18
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PREAI
deleteAdeel Mubarik; Faiza Shafiq; Xue-Hai Ju
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Dicyanoimidazole (DCI) and Dicyanobenzoimidazole (DCBI) based D–π–A organic dyes as next-generation acceptors for metal-free DSSCs基于二氰基亚胺 (DCI) 和二氰基苯并咪唑 (DCBI) 的 D–π–A 有机染料作为下一代金属自由染料敏化太阳能电池的受体
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-16
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PREAI
deleteAnanta Panigrahi; Prabhat K. Sahu
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Computational analysis of the corrosion Inhibition Potential of Isovitexin: A Combined DFT and MD Simulation Study on Aluminum Alloy Protection异鼠李素腐蚀抑制潜力的计算分析：铝合金保护的结合DFT和MD模拟研究
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-16
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PREAI
deleteKalu D. Ogwo; Elizabeth C. Nwaokorongwu; Uwaoma C. Joseph; Lebe A. Nnanna; Egbu B. Nnaemeka
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Multi-step in silico study of potential estrogen receptor alpha modulators: Integrating hierarchical virtual screening, pharmacokinetics, MM-GBSA, molecular dynamics, and DFT studies多步计算机模拟研究潜在雌激素受体α调节剂：整合分层虚拟筛选、药代动力学、MM-GBSA、分子动力学和DFT研究
deleteJournal of Molecular Graphics and Modelling
IF3
delete2026-06-15
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PREAI
deleteMinakshi Chanda; Akhilesh Gangwar; Agnidipta Das; Praval Pratap Singh; Sudip Chakraborty; Vikas Jaitak
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