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Alexander D. MacKerell

university of maryland

107H指数
767论文数
10.0W被引数
收录论文 318
发表时间
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Docking-score landscapes shape active-learning performance across Vina, Glide, and SILCS打分函数景观影响Vina、Glide和SILCS的主动学习性能
errJournal of Computer-Aided Molecular Design
IF3.1
err2026-09-11
err0
errOAAI
errJoseph Chung; Aashish Bhatt; Jacob Ede Levine; Yi-Chun Lin; Mingtian Zhao; Alexander D. MacKerell Jr.; Sunhwan Jo; Sai Chandra Kosaraju; Yun Lyna Luo
err分享
err收藏
Agonist-specific conformational dynamics at the β2-adrenoceptor dictate allosteric modulation of Gαs signalling and bronchodilationβ2-肾上腺素受体上的配体特异性构象动力学决定了对Gαs信号通路的别构调节和支气管扩张
errBritish Journal of Pharmacology
IF7.7
err2026-06-07
err0
errOAAI
errSushrut D. Shah; Joshua Richard; Suvankar Ghosh; Jillian Jerwick; Joice T. Gavali; Raymond B. Penn; Alexander D. MacKerell Jr; Deepak A. Deshpande
err分享
err收藏
Arrhythmia Risk Predictions from Molecular Simulations of Cardiac Ion Channel-Drug Interactions心律失常风险预测：基于心肌离子通道-药物相互作用的分子模拟
errBiophysical Journal
IF3.1
err2025-12-16
err0
errOAAI
errKyle C. Rouen; Kush Narang; Yanxiao Han; David Wang; Ensley Jang; Sophia Brunkow; Vladimir Yarov-Yarovoy; Alexander D. MacKerell; Igor Vorobyov
err分享
err收藏
Computational Modeling of PROTAC Ternary Complexes as Ensembles Using SILCS-xTAC使用silcs-xtac将PROTAC三元配合物作为集合体的计算模型
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-12-01
err0
PREAI
errNordquist, Erik B.; Zhao, Mingtian; Yu, Wenbo; Mackerell Jr, Alexander D.
err分享
err收藏
First-in-Class Potent, Dual HDAC6/Proteasome Inhibitors Lacking a Hydroxamic Acid Motif: Discovery of Novel Anti-Multiple Myeloma Agents
errACS MEDICINAL CHEMISTRY LETTERS
IF4
err2025-12-01
err0
PREAI
errChan, Alexandria M.; Lowe, Brandon D.; Cottingham, Andrea L.; Van Eker, Daniel; Aytenfisu, Asaminew H.; Jones, Jace W.; MacKerell Jr, Alexander D.; Pearson, Ryan M.; Fletcher, Steven
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Drude Polarizable Force Field for Phosphorylated Polypeptides and Proteins磷酸化多肽和蛋白质的Drude可极化力场
errBiophysical Journal
IF3.1
err2025-10-22
err0
PREAI
errLaura I. Gil Pineda; Candace J. Miller; Alexander D. MacKerell; Justin A. Lemkul
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err收藏
Bile Acids Are Potential Negative Allosteric Modulators of M1 Muscarinic Receptors胆汁酸是M1毒蕈碱受体的潜在负性别构调节剂
errBiomolecules 2025, Vol. 15, Page 1326
IF4.8
err2025-09-21
err0
errOAAI
errWenbo Yu; Alexander D. MacKerell, Jr.; David J. Weber; Jean-Pierre Raufman
err分享
err收藏
The mammalian SKI complex is a broad-spectrum antiviral drug target that upregulates cellular cholesterol to inhibit viral replication哺乳动物SKI复合物是一种广谱抗病毒药物靶点，可通过上调细胞胆固醇来抑制病毒复制。
errJOURNAL OF VIROLOGY
IF3.8
err2025-09-01
err0
errOAAI
errWeston, Stuart; Baracco, Lauren; Taylor, Louis; Scott, Alison J.; Kumar, Gaurav; Shapiro, Paul; MacKerell Jr, Alexander D.; Frieman, Matthew B.
err分享
err收藏
GaSal-2: A Water-Soluble Antipseudomonal Agent Targeting the Extracellular Hemophore HasApGaSal-2：一种靶向外源血红素载体HasAp的水溶性抗铜绿假单胞菌剂
errACS Infectious Diseases
IF3.8
err2025-07-29
err0
PREAI
errAziza Frank; Lucia Hwang; William T. Witt; Garrick Centola; Kieran Johnson; Yong Ai; Emel Sen-Kilic; Gage M. Pyles; Annalisa B. Huckaby; Catherine B. Blackwood; Sarah Jo Miller; S. Matthew Hudson; Kellie Hom; Wenbo Yu; Alexander D. MacKerell Jr.; Mariette Barbier; Angela Wilks; Fengtian Xue
err分享
err收藏
Harnessing computational technologies to facilitate antibody–drug conjugate development利用计算技术促进抗体药物偶联物开发
errNature Chemical Biology
IF13.7
err2025-06-27
err0
PREAI
errAnastasia Croitoru; Asuka A. Orr; Alexander D. MacKerell
err分享
err收藏
Potent and Selective Human Constitutive Androstane Receptor Activator DL5055 Facilitates Cyclophosphamide-Based Chemotherapies强效且选择性的 Constitutive Androstane Receptor 人体激活剂 DL5055 促进基于环磷酰胺的化疗
errJOURNAL OF MEDICINAL CHEMISTRY
IF6.8
err2025-03-27
err0
PREAI
errLiang, Dongdong; Li, Linhao; Ai, Yong; Li, Zhihui; Hedrich, William D.; Sakamuru, Srilatha; Lynch, Caitlin; Yu, Wenbo; Watts-Ouattara, Ismael; Heyward, Scott; Xia, Menghang; Mackerell Jr, Alexander D.; Wang, Hongbing; Xue, Fengtian
err分享
err收藏
Mapping the distribution and affinities of ligand interaction sites on human serum albumin绘制人血清白蛋白上配体相互作用位点的分布和亲和性图谱
errBiophysical Journal
IF3.1
err2025-03-24
err0
PREAI
errAsuka A. Orr; Agbo-Oma Uwakweh; Xun Li; Ahmad Kiani Karanji; Stephen W. Hoag; Daniel J. Deredge; Alexander D. MacKerell
err分享
err收藏
Investigating the Interaction between Excipients and Monoclonal Antibodies PGT121 and N49P9.6-FR-LS: A Comprehensive Analysis研究辅料与单克隆抗体PGT121和N49P9.6-FR-LS的相互作用：一项综合分析
errMOLECULAR PHARMACEUTICS
IF4.5
err2025-03-03
err0
PREAI
errLi, Xun; Orr, Asuka A.; Sajadi, Mohammad M.; Devico, Anthony L.; Deredge, Daniel J.; MacKerell Jr, Alexander D.
err分享
err收藏
Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training Set
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-01
err0
PREAI
errCroitoru, Anastasia; Kumar, Anmol; Lambry, Jean-Christophe; Lee, Jihyeon; Sharif, Suliman; Yu, Wenbo; MacKerell Jr, Alexander D.; Aleksandrov, Alexey
err分享
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First-in-class mitogen-activated protein kinase (MAPK) p38a: MAPK-activated protein kinase 2 dual signal modulator with anti-inflammatory and endothelial-stabilizing properties
errJOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS
IF3.8
err2025-03-01
err0
errOAAI
errTulapurkar, Mohan E.; Shirey, Kari Ann; Lugkey, Katerina; Luo, Wendy; Lal, Ritu; Galan, Adam; Mahmoud, Omar; Mcclean, Nathaniel; Thangaraju, Kiruphagaran; Cericola, Daniel; Lewis, Daniel; Murphy, William A.; Fletcher, Steven; MacKerell Jr, Alexander D.; Vogel, Stefanie N.; Shapiro, Paul; Hasday, Jeffrey D.
err分享
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Detection of Putative Ligand Dissociation Pathways in Proteins Using Site-Identification by Ligand Competitive Saturation
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-12-27
err0
PREAI
errYu, Wenbo; Weber, David J.; MacKerell Jr, Alexander D.
err分享
err收藏
Grand canonical Monte Carlo and deep learning assisted enhanced sampling to characterize the distribution of Mg2+ and influence of the Drude polarizable force field on the stability of folded states of the twister ribozyme
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-12-12
err0
PREAI
errBaral, Prabin; Sengul, Mert Y.; Mackerell Jr, Alexander D.
err分享
err收藏
Broad and synergistic anti-tumor effects of small-molecule inhibitors of hypoxia inducible factors when paired with immune checkpoint blockade
errMOLECULAR CANCER THERAPEUTICS
IF5.5
err2024-12-09
err0
PREAI
errSalman, Shaima; Huang, Tina Y.; Hwang, Yousang; Kumar, Anmol; Dordai, Dominic; MacKerell, Alexander D., Jr.; Semenza, Gregg L.
err分享
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Modeling Ligand Binding Site Water Networks with Site Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-12-05
err0
PREAI
errKumar, Anmol; Goel, Himanshu; Yu, Wenbo; Zhao, Mingtian; MacKerell Jr, Alexander D.
err分享
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Isolation of phytoconstituents from an extract of Murraya paniculata with cytotoxicity and antioxidant activities and in silico evaluation of their potential to bind to aldose reductase (AKR1B1)从Murraya paniculata提取物中分离具有细胞毒性和抗氧化活性的植物成分，并对其进行体外评价其与醛糖还原酶（AKR1B1）潜在结合能力的计算模拟评估
errbiomolecular structure dynamics
IF0
err2024-12-05
err0
PREAI
errAfifa Parvin Shanta; Fatema-Tuz-Zohora; Rumana Mahtarin; Alexander D. MacKerell Jr.; Monira Ahsan
err分享
err收藏

研究方向

暂无研究方向
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