Lawrence Stanley Weiler, Ph.D. - Related publications

Chemistry University of British Columbia, Vancouver, Vancouver, BC, Canada 
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Sato Y, Matsugami A, Watanabe S, Hayashi F, Arai M, Kigawa T, Nishimura C. Changes in dynamic and static structures of the HIV-1 p24 capsid protein N-domain caused by amino-acid substitution are associated with its viral viability. Protein Science : a Publication of the Protein Society. PMID 34523753 DOI: 10.1002/pro.4184   
2021 El Bakri Y, Anouar EH, Ahmad S, Nassar AA, Taha ML, Mague JT, El Ghayati L, Essassi EM. Synthesis and Identification of Novel Potential Molecules Against COVID-19 Main Protease Through Structure-Guided Virtual Screening Approach. Applied Biochemistry and Biotechnology. PMID 34324152 DOI: 10.1007/s12010-021-03615-8   
2021 Park T, Woo H, Yang J, Kwon S, Won J, Seok C. Protein Oligomer Structure Prediction using GALAXY in CASP14. Proteins. PMID 34363243 DOI: 10.1002/prot.26203   
2021 Lv TM, Chen DL, Liang JJ, Bai M, Lin B, Huang XX, Ma GX, Song SJ. Structural Revisions of Two Highly Aromatic Naphthoquinone-Derived Dimers Based on NMR Analysis, Computer-Assisted Structure Elucidation Methods, and Computations. Organic Letters. PMID 34436914 DOI: 10.1021/acs.orglett.1c02626   
2021 Metz A, Wollenhaupt J, Glöckner S, Messini N, Huber S, Barthel T, Merabet A, Gerber HD, Heine A, Klebe G, Weiss MS. Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallographica. Section D, Structural Biology. 77: 1168-1182. PMID 34473087 DOI: 10.1107/S2059798321008196   
2021 Huang S, Mei H, Lu L, Kuang Z, Heng Y, Xu L, Liang X, Qiu M, Pan X. Conformational transitions of caspase-6 in substrate-induced activation process explored by perturbation-response scanning combined with targeted molecular dynamics. Computational and Structural Biotechnology Journal. 19: 4156-4164. PMID 34527189 DOI: 10.1016/j.csbj.2021.07.017   
2021 Bie LH, Fei JW, Gao J. Molecular mechanism of methyl-dependent and spatial-specific DNA recognition of c-Jun homodimer. Journal of Molecular Modeling. 27: 227. PMID 34264385 DOI: 10.1007/s00894-021-04840-y   
2021 Gervasoni S, Spencer J, Hinchliffe P, Pedretti A, Vairoletti F, Mahler G, Mulholland AJ. A multiscale approach to predict the binding mode of metallo beta-lactamase inhibitors. Proteins. PMID 34455628 DOI: 10.1002/prot.26227   
2021 Wang JC, Chen L. Structural basis for the structural dynamics of human mitochondrial chaperonin mHsp60. Scientific Reports. 11: 14809. PMID 34285302 DOI: 10.1038/s41598-021-94236-y   
2021 Malliavin TE. Tandem domain structure determination based on a systematic enumeration of conformations. Scientific Reports. 11: 16925. PMID 34413388 DOI: 10.1038/s41598-021-96370-z   
2021 Zweckstetter M. NMR hawk-eyed view of AlphaFold2 structures. Protein Science : a Publication of the Protein Society. PMID 34469019 DOI: 10.1002/pro.4175   
2021 Ikoma M, Nakasone Y, Terazima M. Photoreaction of photoactivated adenylate cyclase from cyanobacterium Microcoleus chthonoplastes. Journal of Photochemistry and Photobiology. B, Biology. 221: 112252. PMID 34265548 DOI: 10.1016/j.jphotobiol.2021.112252   
2021 Ferreira GM, Kronenberger T, Tonduru AK, Hirata RDC, Hirata MH, Poso A. SARS-COV-2 M conformational changes induced by covalently bound ligands. Journal of Biomolecular Structure & Dynamics. 1-11. PMID 34516349 DOI: 10.1080/07391102.2021.1970626   
2021 Fernández-Quintero ML, Kroell KB, Bacher LM, Loeffler JR, Quoika PK, Georges G, Bujotzek A, Kettenberger H, Liedl KR. Germline-Dependent Antibody Paratope States and Pairing Specific V-V Interface Dynamics. Frontiers in Immunology. 12: 675655. PMID 34447370 DOI: 10.3389/fimmu.2021.675655   
2021 Turner LD, Nielsen AL, Lin L, Campedelli AJ, Silvaggi NR, Chen JS, Wakefield AE, Allen KN, Janda KD. Use of Crystallography and Molecular Modeling for the Inhibition of the Botulinum Neurotoxin A Protease. Acs Medicinal Chemistry Letters. 12: 1318-1324. PMID 34413962 DOI: 10.1021/acsmedchemlett.1c00325   
2021 Altharawi A, Ahmad S, Alamri MA, Tahir Ul Qamar M. Structural insight into the binding pattern and interaction mechanism of chemotherapeutic agents with Sorcin by docking and molecular dynamic simulation. Colloids and Surfaces. B, Biointerfaces. 208: 112098. PMID 34509085 DOI: 10.1016/j.colsurfb.2021.112098   
2021 Caldararu O, Ekberg V, Logan DT, Oksanen E, Ryde U. Exploring ligand dynamics in protein crystal structures with ensemble refinement. Acta Crystallographica. Section D, Structural Biology. 77: 1099-1115. PMID 34342282 DOI: 10.1107/S2059798321006513   
2021 Neupane K, Zhao M, Lyons A, Munshi S, Ileperuma SM, Ritchie DB, Hoffer NQ, Narayan A, Woodside MT. Structural dynamics of single SARS-CoV-2 pseudoknot molecules reveal topologically distinct conformers. Nature Communications. 12: 4749. PMID 34362921 DOI: 10.1038/s41467-021-25085-6   
2021 Kamenik AS, Singh I, Lak P, Balius TE, Liedl KR, Shoichet BK. Energy penalties enhance flexible receptor docking in a model cavity. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34475217 DOI: 10.1073/pnas.2106195118   
2021 Sharma B, Dill KA. MELD-accelerated molecular dynamics help determine amyloid fibril structures. Communications Biology. 4: 942. PMID 34354239 DOI: 10.1038/s42003-021-02461-y   
2021 Geerds C, Haas A, Niemann HH. Conformational changes of loops highlight a potential binding site in Rhodococcus equi VapB. Acta Crystallographica. Section F, Structural Biology Communications. 77: 246-253. PMID 34341190 DOI: 10.1107/S2053230X2100738X   
2021 Guo M, Rosbottom I, Zhou L, Yong CW, Zhou L, Yin Q, Todorov IT, Errington E, Heng JYY. Triglycine (GGG) Adopts a Polyproline II (pPII) Conformation in Its Hydrated Crystal Form: Revealing the Role of Water in Peptide Crystallization. The Journal of Physical Chemistry Letters. 8416-8422. PMID 34436909 DOI: 10.1021/acs.jpclett.1c01622   
2021 Duncan LF, Wang G, Ilyichova OV, Dhouib R, Totsika M, Scanlon MJ, Heras B, Abbott BM. Elaboration of a benzofuran scaffold and evaluation of binding affinity and inhibition of Escherichia coli DsbA: A fragment-based drug design approach to novel antivirulence compounds. Bioorganic & Medicinal Chemistry. 45: 116315. PMID 34364222 DOI: 10.1016/j.bmc.2021.116315   
2021 Ayyamperumal S, Dj D, Tallapaneni V, Mohan S, S B, Selvaraj J, Joghee NM, Mjn C. Molecular docking analysis of α-Topoisomerase II with δ-Carboline derivatives as potential anticancer agents. Bioinformation. 17: 249-265. PMID 34393444 DOI: 10.6026/97320630017249   
2021 Pimpão C, Wragg D, Bonsignore R, Aikman B, Pedersen PA, Leoni S, Soveral G, Casini A. Mechanisms of irreversible aquaporin-10 inhibition by organogold compounds studied by combined biophysical methods and atomistic simulations. Metallomics : Integrated Biometal Science. PMID 34468767 DOI: 10.1093/mtomcs/mfab053   
2021 Fowler NJ, Sljoka A, Williamson MP. The accuracy of NMR protein structures in the Protein Data Bank. Structure (London, England : 1993). PMID 34331857 DOI: 10.1016/j.str.2021.07.001   
2021 Ali MS, Rehman MT, Al-Lohedan HA, AlAjmi MF. Exploration of the binding between cuminol and bovine serum albumin through spectroscopic, molecular docking and molecular dynamics methods. Journal of Biomolecular Structure & Dynamics. 1-9. PMID 34488560 DOI: 10.1080/07391102.2021.1971560   
2021 Williams JK, Wang B, Sam A, Hoop CL, Case DA, Baum J. Molecular Dynamics Analysis of a Flexible Loop at the Binding Interface of the SARS-CoV-2 Spike Protein Receptor-Binding Domain. Proteins. PMID 34375467 DOI: 10.1002/prot.26208   
2021 Andrusenko I, Hamilton V, Lanza AE, Hall CL, Mugnaioli E, Potticary J, Buanz A, Gaisford S, Piras AM, Zambito Y, Hall SR, Gemmi M. Structure determination, thermal stability and dissolution rate of δ-indomethacin. International Journal of Pharmaceutics. 121067. PMID 34481012 DOI: 10.1016/j.ijpharm.2021.121067   
2021 Abdollahi K, Condict L, Hung A, Kasapis S. Binding parameters and molecular dynamics of β-lactoglobulin-vanillic acid complexation as a function of pH - part B: Neutral pH. Food Chemistry. 367: 130655. PMID 34371277 DOI: 10.1016/j.foodchem.2021.130655   
2021 Tosstorff A, Cole JC, Bartelt R, Kuhn B. Augmenting structure-based design with experimental protein-ligand interaction data: molecular recognition, interactive visualization and rescoring. Chemmedchem. PMID 34342128 DOI: 10.1002/cmdc.202100387   
2021 Fellows AP, Casford MTL, Davies PB. Using hybrid atomic force microscopy and infrared spectroscopy (AFM-IR) to identify chemical components of the hair medulla on the nanoscale. Journal of Microscopy. PMID 34313326 DOI: 10.1111/jmi.13052   
2021 Volkov VV, Heinz H, Perry CC. Anchoring of a hydrophobic heptapeptide (AFILPTG) on silica facilitates peptide unfolding at the abiotic-biotic interface. Physical Chemistry Chemical Physics : Pccp. PMID 34382985 DOI: 10.1039/d1cp02072b   
2021 Akbary Moghaddam V, Kasmaeifar V, Mahmoodi Z, Ghafouri H, Saberi O, Mohammadi A. A novel sulfamethoxazole derivative as an inhibitory agent against HSP70: A combination of computational with in vitro studies. International Journal of Biological Macromolecules. 189: 194-205. PMID 34428485 DOI: 10.1016/j.ijbiomac.2021.08.128   
2021 Cao H, Sun Y, Wang L, Pan Y, Li Z, Liang Y. In silico identification of novel inhibitors targeting the DNA-binding domain of the human estrogen receptor alpha. The Journal of Steroid Biochemistry and Molecular Biology. 105966. PMID 34416373 DOI: 10.1016/j.jsbmb.2021.105966   
2021 Arwansyah A, Arif AR, Ramli I, Kurniawan I, Sukarti S, Nur Alam M, Illing I, Farid Lewa A, Manguntungi B. Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations. Sar and Qsar in Environmental Research. 1-20. PMID 34392751 DOI: 10.1080/1062936X.2021.1960601   
2021 Voith von Voithenberg L, Barth A, Trauschke V, Demarco B, Tyagi S, Koehler C, Lemke EA, Lamb DC. Comparative analysis of the coordinated motion of Hsp70s from different organelles observed by single-molecule three-color FRET. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 34389669 DOI: 10.1073/pnas.2025578118   
2021 Li Q, Kang C. Structure and Dynamics of Zika Virus Protease and Its Insights into Inhibitor Design. Biomedicines. 9. PMID 34440248 DOI: 10.3390/biomedicines9081044   
2021 Gupta A, Vijayan V, Pant P, Kaur P, Singh TP, Sharma P, Sharma S. Structure prediction and discovery of inhibitors against phosphopantothenoyl cysteine synthetase of . Journal of Biomolecular Structure & Dynamics. 1-13. PMID 34348086 DOI: 10.1080/07391102.2021.1958699   
2021 Gheshlaghi SZ, Ebrahimi A, Faghih Z. A detailed theoretical exploration on the THR-β binding affinities and antioxidant activity of some halogenated bisphenols. Journal of Biomolecular Structure & Dynamics. 1-17. PMID 34278964 DOI: 10.1080/07391102.2021.1950568   
2021 Kaake RM, Echeverria I, Kim SJ, Von Dollen J, Chesarino NM, Feng Y, Yu C, Ta H, Chelico L, Huang L, Gross J, Sali A, Krogan NJ. Characterization of a A3G-Vif-CRL5-CBFβ structure using a cross-linking mass spectrometry pipeline for integrative modeling of host-pathogen complexes. Molecular & Cellular Proteomics : McP. 100132. PMID 34389466 DOI: 10.1016/j.mcpro.2021.100132   
2021 Rajale T, Miner JC, Michalczyk R, Phipps ML, Schmidt JG, Gilbertson RD, Williams RF, Strauss CEM, Martinez JS. Conformational control sequence for a heteropeptoid in water: coupled NMR and Rosetta modelling. Chemical Communications (Cambridge, England). PMID 34498621 DOI: 10.1039/d1cc01992a   
2021 Mayerthaler F, Feldberg AL, Alfermann J, Sun X, Steinchen W, Yang H, Mootz HD. Intermediary conformations linked to the directionality of the aminoacylation pathway of nonribosomal peptide synthetases. Rsc Chemical Biology. 2: 843-854. PMID 34458813 DOI: 10.1039/d0cb00220h   
2021 An X, Bai Q, Bing Z, Liu H, Yao X. Insights into the molecular mechanism of positive cooperativity between partial agonist MK-8666 and full allosteric agonist AP8 of hGPR40 by Gaussian accelerated molecular dynamics (GaMD) simulations. Computational and Structural Biotechnology Journal. 19: 3978-3989. PMID 34377364 DOI: 10.1016/j.csbj.2021.07.008   
2021 Ngo ST, Vu KB, Pham MQ, Tam NM, Tran PT. Marine derivatives prevent MUS81 studies. Royal Society Open Science. 8: 210974. PMID 34527278 DOI: 10.1098/rsos.210974   
2021 Liu YC, Yang DY, Sheu SY. Insights into the free energy landscape and salt-controlled mechanism of the conformational conversions between human telomeric G-quadruplex structures. International Journal of Biological Macromolecules. PMID 34536474 DOI: 10.1016/j.ijbiomac.2021.09.057   
2021 Nguyen ML, Byun J, Cho BK. The Role of the 1,2,3-Triazolyl Heterocycle in the Helical Columnar Assembly and Electric Field Response. The Journal of Physical Chemistry. B. PMID 34342228 DOI: 10.1021/acs.jpcb.1c05301   
2021 Liu X, Xue Q, Zhang H, Fu J, Zhang A. Structural basis for molecular recognition of G protein-coupled estrogen receptor by selected bisphenols. The Science of the Total Environment. 793: 148558. PMID 34328988 DOI: 10.1016/j.scitotenv.2021.148558   
2021 Ukey S, Choudhury C, Sharma P. Identification of unique subtype-specific interaction features in Class II zinc-dependent HDAC subtype binding pockets: A computational study. Journal of Biosciences. 46. PMID 34323221   
2021 Ultsch M, Holliday MJ, Gerhardy S, Moran P, Scales SJ, Gupta N, Oltrabella F, Chiu C, Fairbrother W, Eigenbrot C, Kirchhofer D. Structures of the ApoL1 and ApoL2 N-terminal domains reveal a non-classical four-helix bundle motif. Communications Biology. 4: 916. PMID 34316015 DOI: 10.1038/s42003-021-02387-5