Medicinal Chemistry Nanotechnology and Materials Chemistry

Brooks, Andrew J., Dai, Wei, O’Mara, Megan L., Abankwa, Daniel, Chhabra, Yash, Pelekanos, Rebecca A., Gardon, Olivier, Tunny, Kathryn A., Blucher, Kristopher M., Morton, Craig J., Parker, Michael W., Sierecki, Emma, Gambin, Yann, Gomez, Guillermo A., Alexandrov, Kirill, Wilson, Ian A., Doxastakis, Manolis, Mark, Alan E. and Waters, Michael J. (2014) Mechanism of activation of protein kinase JAK2 by the growth hormone receptor. Science, 344 6185: 1249783.1-1249783.12. doi:10.1126/science.1249783 Poger, David and Mark, Alan E. (2014) Activation of the epidermal growth factor receptor: a series of twists and turns. Biochemistry, 53 16: 2710-2721. doi:10.1021/bi401632z Fan, Hao, Periole, Xavier and Mark, Alan E. (2012) Mimicking the action of folding chaperones by Hamiltonian replica-exchange molecular dynamics simulations: Application in the refinement of de novo models. Proteins: Structure, Function, and Bioinformatics, 80 7: 1744-1754. doi:10.1002/prot.24068 Seviour, Thomas, Malde, Alpeshkumar K., Kjelleberg, Staffan, Yuan, Zhiguo and Mark, Alan E. (2012) Molecular dynamics unlocks atomic level self-assembly of the exopolysaccharide matrix of water-treatment granular biofilms. Biomacromolecules, 13 6: 1965-1972. doi:10.1021/bm3005808 Nair, Pramod C., Malde, Alpeshkumar K., Drinkwater, Nyssa and Mark, Alan E. (2012) Missing fragments: Detecting cooperative binding in fragment-based drug design. ACS Medicinal Chemistry Letters, 3 4: 322-326. doi:10.1021/ml300015u Malde, Alpeshkumar K., Zuo, Le, Breeze, Matthew, Stroet, Martin, Poger, David, Nair, Pramod C., Oostenbrink, Chris and Mark, Alan E. (2011) An automated force field topology builder (ATB) and repository: Version 1.0. Journal of Chemical Theory and Computation, 7 12: 4026-4037. doi:10.1021/ct200196m Jia, ZhiGuang, O'Mara, Megan L., Zuegg, Johannes, Cooper, Matthew A. and Mark, Alan E. (2011) The effect of environment on the recognition and binding of vancomycin to native and resistant forms of lipid II. Biophysical Journal, 101 11: 2684-2692. doi:10.1016/j.bpj.2011.10.047 Nair, Pramod C., Malde, Alpeshkumar K. and Mark, Alan E. (2011) Using theory to reconcile experiment : The structural and thermodynamic basis of ligand recognition by phenylethanolamine N -methyltransferase (PNMT). Journal of Chemical Theory and Computation, 7 5: 1458-1468. doi:10.1021/ct1007229 Chen, Rong and Mark, Alan E. (2011) The effect of membrane curvature on the conformation of antimicrobial peptides: Implications for binding and the mechanism of action. European Biophysics Journal, 40 4: 545-553. doi:10.1007/s00249-011-0677-4 Malde, AK and Mark, AE (2011) Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes. Journal of Computer-Aided Molecular Design, 25 1: 1-12. doi:10.1007/s10822-010-9397-6