Characterizing structural transitions using localized free energy landscape analysis. od Nilesh K Banavali, Alexander D Mackerell

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Computational fragment-based binding site identification by ligand competitive saturation. od Olgun Guvench, Alexander D MacKerell

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hERG Blockade Prediction by Combining Site Identification by Ligand Competitive Saturation and Physicochemical Properties od Himanshu Goel, Wenbo Yu, Alexander D. MacKerell

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Exploring Druggable Binding Sites on the Class A GPCRs Using the Residue Interaction Network and Site Identification by Ligand Competitive Saturation od Tugce Inan, Merve Yuce, Alexander D. MacKerell, Ozge Kurkcuoglu

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Characterization of Mg2+ Distributions around RNA in Solution od Justin A. Lemkul, Sirish Kaushik Lakkaraju, Alexander D. MacKerell

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Impact of ribosomal modification on the binding of the antibiotic telithromycin using a combined grand canonical monte carlo/molecular dynamics simulation approach. od Meagan C Small, Pedro Lopes, Rodrigo B Andrade, Alexander D Mackerell

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Discovery of beta-lactamase CMY-10 inhibitors for combination therapy against multi-drug resistant Enterobacteriaceae. od Nousheen Parvaiz, Faisal Ahmad, Wenbo Yu, Alexander D MacKerell, Syed Sikander Azam

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Conformational Heterogeneity of the HIV Envelope Glycan Shield od Mingjun Yang, Jing Huang, Raphael Simon, Lai-Xi Wang, Alexander D. MacKerell

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Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase od Suyong Re, Shigehisa Watabe, Wataru Nishima, Eiro Muneyuki, Yoshiki Yamaguchi, Alexander D. MacKerell, Yuji Sugita

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Insights into substrate recognition and specificity for IgG by Endoglycosidase S2. od Asaminew H Aytenfisu, Daniel Deredge, Erik H Klontz, Jonathan Du, Eric J Sundberg, Alexander D MacKerell

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Specificity of Molecular Fragments Binding to S100B versus S100A1 as Identified by NMR and Site Identification by Ligand Competitive Saturation (SILCS) od Brianna D. Young, Wenbo Yu, Darex J. Vera Rodríguez, Kristen M. Varney, Alexander D. MacKerell, David J. Weber

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A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes od Gerhard König, Frank C. Pickard, Jing Huang, Walter Thiel, Alexander D. MacKerell, Bernard R. Brooks, Darrin M. York

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Nitro-benzylideneoxymorphone, a bifunctional mu and delta opioid receptor ligand with high mu opioid receptor efficacy od Keith M. Olson, Andrea L. Devereaux, Payal Chatterjee, Savanah L. Saldaña-Shumaker, Amanda Shafer, Adam Plotkin, Ram Kandasamy, Ram Kandasamy, Alexander D. MacKerell, John R. Traynor, John R. Traynor, Christopher W. Cunningham

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A small molecule agonist of EphA2 receptor tyrosine kinase inhibits tumor cell migration in vitro and prostate cancer metastasis in vivo. od Aaron Petty, Eugene Myshkin, Haina Qin, Hong Guo, Hui Miao, Gregory P Tochtrop, Jer-Tsong Hsieh, Phillip Page, Lili Liu, Daniel J Lindner, Chayan Acharya, Alexander D MacKerell, Eckhard Ficker, Jianxing Song, Bingcheng Wang

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Species-Specific Endotoxin Stimulus Determines Toll-Like Receptor 4- and Caspase 11-Mediated Pathway Activation Characteristics od Orna Ernst, Mohd M. Khan, Benjamin L. Oyler, Sung Hwan Yoon, Jing Sun, Fang-Yu Lin, Nathan P. Manes, Alexander D. MacKerell, Iain D. C. Fraser, Robert K. Ernst, David R. Goodlett, Aleksandra Nita-Lazar

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Towards Development of Small Molecule Lipid II Inhibitors as Novel Antibiotics. od Jamal Chauhan, Steven Cardinale, Lei Fang, Jing Huang, Steven M Kwasny, M Ross Pennington, Kelly Basi, Robert diTargiani, Benedict R Capacio, Alexander D MacKerell, Timothy J Opperman, Steven Fletcher, Erik P H de Leeuw

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Turning defense into offense: defensin mimetics as novel antibiotics targeting lipid II. od Kristen M Varney, Alexandre M J J Bonvin, Marzena Pazgier, Jakob Malin, Wenbo Yu, Eugene Ateh, Taiji Oashi, Wuyuan Lu, Jing Huang, Marlies Diepeveen-de Buin, Joseph Bryant, Eefjan Breukink, Alexander D Mackerell, Erik P H de Leeuw

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Development of a glycoconjugate vaccine to prevent invasive Salmonella Typhimurium infections in sub-Saharan Africa. od Scott M Baliban, Mingjun Yang, Girish Ramachandran, Brittany Curtis, Surekha Shridhar, Rachel S Laufer, Jin Y Wang, John Van Druff, Ellen E Higginson, Nicolas Hegerle, Kristen M Varney, James E Galen, Sharon M Tennant, Andrew Lees, Alexander D MacKerell, Myron M Levine, Raphael Simon

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A Hybrid Mechanism of Action for BCL6 in B Cells Defined by Formation of Functionally Distinct Complexes at Enhancers and Promoters od Katerina Hatzi, Yanwen Jiang, Chuanxin Huang, Francine Garrett-Bakelman, Micah D. Gearhart, Eugenia G. Giannopoulou, Paul Zumbo, Kevin Kirouac, Srividya Bhaskara, Jose M. Polo, Matthias Kormaksson, Alexander D. MacKerell, Jr., Fengtian Xue, Christopher E. Mason, Scott W. Hiebert, Gilbert G. Prive, Leandro Cerchietti, Vivian J. Bardwell, Olivier Elemento, Ari Melnick

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Dendritic Cell‐Mediated Cross‐Priming by a Bispecific Neutralizing Antibody Boosts Cytotoxic T Cell Responses and Protects Mice against SARS‐CoV‐2 od Rodrigo Lázaro‐Gorines, Patricia Pérez, Ignacio Heras‐Murillo, Irene Adán‐Barrientos, Guillermo Albericio, David Astorgano, Sara Flores, Joanna Luczkowiak, Nuria Labiod, Seandean L. Harwood, Alejandro Segura‐Tudela, Laura Rubio‐Pérez, Yudhi Nugraha, Xiaoran Shang, Yuxing Li, Carlos Alfonso, Kaylin A. Adipietro, Dinendra L. Abeyawardhane, Rocío Navarro, Marta Compte, Wenbo Yu, Alexander D. MacKerell Jr, Laura Sanz, David J. Weber, Francisco J. Blanco, Mariano Esteban, Edwin Pozharski, Raquel Godoy‐Ruiz, Inés G. Muñoz, Rafael Delgado, David Sancho, Juan García‐Arriaza, Luis Álvarez‐Vallina

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