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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

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

Ստացեք ամբողջական տեքստը

Nitro-benzylideneoxymorphone, a bifunctional mu and delta opioid receptor ligand with high mu opioid receptor efficacy ‌ 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

Ստացեք ամբողջական տեքստը

A small molecule agonist of EphA2 receptor tyrosine kinase inhibits tumor cell migration in vitro and prostate cancer metastasis in vivo. ‌ 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

Ստացեք ամբողջական տեքստը

Species-Specific Endotoxin Stimulus Determines Toll-Like Receptor 4- and Caspase 11-Mediated Pathway Activation Characteristics ‌ 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

Ստացեք ամբողջական տեքստը

Towards Development of Small Molecule Lipid II Inhibitors as Novel Antibiotics. ‌ 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

Ստացեք ամբողջական տեքստը

Turning defense into offense: defensin mimetics as novel antibiotics targeting lipid II. ‌ 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

Ստացեք ամբողջական տեքստը

Development of a glycoconjugate vaccine to prevent invasive Salmonella Typhimurium infections in sub-Saharan Africa. ‌ 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

Ստացեք ամբողջական տեքստը

A Hybrid Mechanism of Action for BCL6 in B Cells Defined by Formation of Functionally Distinct Complexes at Enhancers and Promoters ‌ 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

Ստացեք ամբողջական տեքստը

Dendritic Cell‐Mediated Cross‐Priming by a Bispecific Neutralizing Antibody Boosts Cytotoxic T Cell Responses and Protects Mice against SARS‐CoV‐2 ‌ 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

Ստացեք ամբողջական տեքստը