George M. Giambasu, Ph.D. - Related publications

2010 Chemistry University of Minnesota, Twin Cities, Minneapolis, MN 
 2011- Chemistry, Proteomics Rutgers University, New Brunswick, New Brunswick, NJ, United States 
Physical Chemistry
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Ramirez-Mondragon CA, Nguyen ME, Milicaj J, Hassan BA, Tucci FJ, Muthyala R, Gao J, Taylor EA, Sham YY. Conserved Conformational Hierarchy across Functionally Divergent Glycosyltransferases of the GT-B Structural Superfamily as Determined from Microsecond Molecular Dynamics. International Journal of Molecular Sciences. 22. PMID 33924837 DOI: 10.3390/ijms22094619   
2021 Ahmed J, Kumar K, Sharma K, Fontes CMGA, Goyal A. Computational and SAXS-based structure insights of pectin acetyl esterase (Pae12B) of family 12 carbohydrate esterase from ATCC 27405. Journal of Biomolecular Structure & Dynamics. 1-18. PMID 33860720 DOI: 10.1080/07391102.2021.1911858   
2021 Ahmed J, Kumar K, Sharma K, Fontes CMGA, Goyal A. Computational and SAXS-based structure insights of pectin acetyl esterase (Pae12B) of family 12 carbohydrate esterase from ATCC 27405. Journal of Biomolecular Structure & Dynamics. 1-18. PMID 33860720 DOI: 10.1080/07391102.2021.1911858   
2021 Castellano S, Claxton DP, Ficici E, Kusakizako T, Stix R, Zhou W, Nureki O, Mchaourab HS, Faraldo-Gómez JD. Conserved binding site in the N-lobe of prokaryotic MATE transporters suggests a role for Na in ion-coupled drug efflux. The Journal of Biological Chemistry. 296: 100262. PMID 33837745 DOI: 10.1016/j.jbc.2021.100262   
2021 King E, Qi R, Li H, Luo R, Aitchison E. Estimating the Roles of Protonation and Electronic Polarization in Absolute Binding Affinity Simulations. Journal of Chemical Theory and Computation. PMID 33764050 DOI: 10.1021/acs.jctc.0c01305   
2021 Hernandes IS, Da Silva HC, Dos Santos HF, De Almeida WB. Unveiling the Molecular Structure of Antimalarial Drugs Chloroquine and Hydroxychloroquine in Solution through Analysis of H NMR Chemical Shifts. The Journal of Physical Chemistry. B. PMID 33760611 DOI: 10.1021/acs.jpcb.1c00609   
2021 Nath P, Goyal A. Structure and dynamics analysis of multi-domain putative β-1,4-glucosidase of family 3 glycoside hydrolase (PsGH3) from Pseudopedobacter saltans. Journal of Molecular Modeling. 27: 106. PMID 33694107 DOI: 10.1007/s00894-021-04721-4   
2021 Dubey V, Stokes D, Pedersen BP, Khandelia H. An intracellular pathway controlled by the N-terminus of the pump subunit inhibits the bacterial KdpFABC ion pump in high K conditions. Journal of Molecular Biology. 167008. PMID 33951450 DOI: 10.1016/j.jmb.2021.167008   
2021 Sikkema HR, Poolman B. In silico method for selecting residue pairs for single-molecule microscopy and spectroscopy. Scientific Reports. 11: 5756. PMID 33707507 DOI: 10.1038/s41598-021-85003-0   
2021 Waibl F, Fernández-Quintero ML, Kamenik AS, Kraml J, Hofer F, Kettenberger H, Georges G, Liedl KR. Conformational Ensembles of Antibodies Determine Their Hydrophobicity. Biophysical Journal. 120: 143-157. PMID 33220303 DOI: 10.1016/j.bpj.2020.11.010   
2021 Konermann L, Aliyari E, Lee JH. Mobile Protons Limit the Stability of Salt Bridges in the Gas Phase: Implications for the Structures of Electrosprayed Protein Ions. The Journal of Physical Chemistry. B. PMID 33848419 DOI: 10.1021/acs.jpcb.1c00944   
2021 Juber S, Wingbermühle S, Nuernberger P, Clever GH, Schäfer LV. Thermodynamic driving forces of guest confinement in a photoswitchable cage. Physical Chemistry Chemical Physics : Pccp. 23: 7321-7332. PMID 33876092 DOI: 10.1039/d0cp06495e   
2021 Zhekova HR, Pushkin A, Kayık G, Kao L, Azimov R, Abuladze N, Kurtz D, Damergi M, Noskov S, Kurtz I. Identification of multiple substrate binding sites in SLC4 transporters in the outward-facing conformation: insights into the transport mechanism. The Journal of Biological Chemistry. 100724. PMID 33932403 DOI: 10.1016/j.jbc.2021.100724   
2021 Liu B, Shi H, Al-Hashimi HM. Developments in solution-state NMR yield broader and deeper views of the dynamic ensembles of nucleic acids. Current Opinion in Structural Biology. 70: 16-25. PMID 33836446 DOI: 10.1016/   
2021 Pérez-Conesa S, Keeler EG, Zhang D, Delemotte L, McDermott AE. Informing NMR experiments with molecular dynamics simulations to characterize the dominant activated state of the KcsA ion channel. The Journal of Chemical Physics. 154: 165102. PMID 33940802 DOI: 10.1063/5.0040649   
2021 Abramson J, Wright EM. Function Trumps Form in Two Sugar Symporters, and . International Journal of Molecular Sciences. 22. PMID 33808202 DOI: 10.3390/ijms22073572   
2021 Feng J, Selvam B, Shukla D. How do antiporters exchange substrates across the cell membrane? An atomic-level description of the complete exchange cycle in NarK. Structure (London, England : 1993). PMID 33836147 DOI: 10.1016/j.str.2021.03.014   
2021 Zhang S, Gong W, Han Z, Liu Y, Li C. Insight into Shared Properties and Differential Dynamics and Specificity of Secretory Phospholipase A Family Members. The Journal of Physical Chemistry. B. PMID 33780247 DOI: 10.1021/acs.jpcb.1c01315   
2021 Zhang P, Han J, Cieplak P, Cheung MS. Determining the atomic charge of calcium ion requires the information of its coordination geometry in an EF-hand motif. The Journal of Chemical Physics. 154: 124104. PMID 33810667 DOI: 10.1063/5.0037517   
2021 Crean RM, Biler M, van der Kamp MW, Hengge AC, Kamerlin SCL. Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases. Journal of the American Chemical Society. PMID 33661624 DOI: 10.1021/jacs.0c11806   
2021 Feng CJ, Sinitskiy A, Pande V, Tokmakoff A. Computational IR Spectroscopy of Insulin Dimer Structure and Conformational Heterogeneity. The Journal of Physical Chemistry. B. PMID 33929849 DOI: 10.1021/acs.jpcb.1c00399   
2021 Feng X, Li F, Ding M, Zhang R, Shi T, Jiang W. Molecular dynamic simulation: Structural insights of multi-stranded curdlan in aqueous solution. Carbohydrate Polymers. 261: 117844. PMID 33766340 DOI: 10.1016/j.carbpol.2021.117844   
2021 Li C, Chen S, Huang T, Zhang F, Yuan J, Chang H, Li W, Han W. Conformational Changes of Glutamine 5'-Phosphoribosylpyrophosphate Amidotransferase for Two Substrates Analogue Binding: Insight from Conventional Molecular Dynamics and Accelerated Molecular Dynamics Simulations. Frontiers in Chemistry. 9: 640994. PMID 33718330 DOI: 10.3389/fchem.2021.640994   
2021 Ludwig J, Smith J, Pfaendtner J. Analyzing the Long Time-Scale Dynamics of Uremic Toxins Bound to Sudlow Site II in Human Serum Albumin. The Journal of Physical Chemistry. B. PMID 33715376 DOI: 10.1021/acs.jpcb.1c00221   
2021 Mundlapati VR, Imani Z, Goldsztejn G, Gloaguen E, Brenner V, Le Barbu-Debus K, Zehnacker-Rentien A, Baltaze JP, Robin S, Mons M, Aitken DJ. A theoretical and experimental case study of the hydrogen bonding predilection of S-methylcysteine. Amino Acids. PMID 33743071 DOI: 10.1007/s00726-021-02967-z   
2021 Moritsugu K, Takeuchi K, Kamiya N, Higo J, Yasumatsu I, Fukunishi Y, Fukuda I. Flexibility and Cell Permeability of Cyclic Ras-Inhibitor Peptides Revealed by the Coupled Nosé-Hoover Equation. Journal of Chemical Information and Modeling. 61: 1921-1930. PMID 33835817 DOI: 10.1021/acs.jcim.0c01427   
2021 Edington SC, Liu S, Baiz CR. Infrared spectroscopy probes ion binding geometries. Methods in Enzymology. 651: 157-191. PMID 33888203 DOI: 10.1016/bs.mie.2020.12.028   
2021 Rocha REO, Chaves EJF, Fischer PHC, Costa LSC, Grillo IB, da Cruz LEG, Guedes FC, da Silveira CH, Scotti MT, Camargo AD, Machado KS, Werhli AV, Ferreira RS, Rocha GB, de Lima LHF. A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers. Journal of Biomolecular Structure & Dynamics. 1-21. PMID 33970798 DOI: 10.1080/07391102.2021.1924271   
2021 López-Coll R, Álvarez-Yebra R, Feixas F, Lledó A. Comprehensive Characterization of the Self-folding Cavitand  Dynamics. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33881199 DOI: 10.1002/chem.202100563   
2021 Catapano MC, Parsons DS, Kotuniak R, Mladěnka P, Bal W, Maret W. Probing the Structure and Function of the Cytosolic Domain of the Human Zinc Transporter ZnT8 with Nickel(II) Ions. International Journal of Molecular Sciences. 22. PMID 33799326 DOI: 10.3390/ijms22062940   
2021 Forouzesh N, Mishra N. An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor. Molecules (Basel, Switzerland). 26. PMID 33923909 DOI: 10.3390/molecules26082383   
2021 Nierzwicki Ł, Palermo G. Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules. Frontiers in Molecular Biosciences. 8: 641208. PMID 33884260 DOI: 10.3389/fmolb.2021.641208   
2021 Fan J, Xiao Y, Quick M, Yang Y, Sun Z, Javitch JA, Zhou X. Crystal structures of LeuT reveal conformational dynamics in the outward-facing states. The Journal of Biological Chemistry. 100609. PMID 33811858 DOI: 10.1016/j.jbc.2021.100609   
2021 Di Rienzo L, Miotto M, Bò L, Ruocco G, Raimondo D, Milanetti E. Characterizing Hydropathy of Amino Acid Side Chain in a Protein Environment by Investigating the Structural Changes of Water Molecules Network. Frontiers in Molecular Biosciences. 8: 626837. PMID 33718433 DOI: 10.3389/fmolb.2021.626837   
2021 Somboon T, Mahalapbutr P, Sanachai K, Maitarad P, Lee VS, Hannongbua S, Rungrotmongkol T. Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease. Journal of Molecular Liquids. 322: 114999. PMID 33518853 DOI: 10.1016/j.molliq.2020.114999   
2021 Kochert M, Nocek BP, Habeeb Mohammad TS, Gild E, Lovato K, Heath TK, Holz RC, Olsen KW, Becker DP. Atomic-Resolution 1.3 Å Crystal Structure, Inhibition by Sulfate, and Molecular Dynamics of the Bacterial Enzyme DapE. Biochemistry. PMID 33721990 DOI: 10.1021/acs.biochem.0c00926   
2021 Sahu SN, Satpathy SS, Mohanty C, Pattanayak SK. Computational study to evaluate the potency of phytochemicals in and the impact of point mutation on cyclin-dependent kinase 2-associated protein 1. Journal of Biomolecular Structure & Dynamics. 1-15. PMID 33876720 DOI: 10.1080/07391102.2021.1914169   
2021 Hu LB, Hu XQ, Zhang Q, You QD, Jiang ZY. An affinity prediction approach for the ligand of E3 ligase Cbl-b and an insight into substrate binding pattern. Bioorganic & Medicinal Chemistry. 38: 116130. PMID 33848699 DOI: 10.1016/j.bmc.2021.116130   
2021 Turan HT, Meuwly M. Spectroscopy, Dynamics, and Hydration of -Nitrosylated Myoglobin. The Journal of Physical Chemistry. B. PMID 33724027 DOI: 10.1021/acs.jpcb.0c10353   
2021 Turan HT, Meuwly M. Spectroscopy, Dynamics, and Hydration of -Nitrosylated Myoglobin. The Journal of Physical Chemistry. B. PMID 33724027 DOI: 10.1021/acs.jpcb.0c10353   
2021 Matsumoto S, Sugimoto N. New Insights into the Functions of Nucleic Acids Controlled by Cellular Microenvironments. Topics in Current Chemistry (Cham). 379: 17. PMID 33782792 DOI: 10.1007/s41061-021-00329-7   
2021 Liu D, Mao Y, Gu X, Zhou Y, Long D. Unveiling the "invisible" druggable conformations of GDP-bound inactive Ras. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33836610 DOI: 10.1073/pnas.2024725118   
2021 Ge Y, Zhang S, Erdelyi M, Voelz VA. Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2. Journal of Chemical Information and Modeling. PMID 33905247 DOI: 10.1021/acs.jcim.1c00029   
2021 Al-Thiabat MG, Saqallah FG, Gazzali AM, Mohtar N, Yap BK, Choong YS, Wahab HA. Heterocyclic Substitutions Greatly Improve Affinity and Stability of Folic Acid towards FRα. an In Silico Insight. Molecules (Basel, Switzerland). 26. PMID 33670773 DOI: 10.3390/molecules26041079   
2021 Oliva R, Mukherjee S, Winter R. Unraveling the binding characteristics of small ligands to telomeric DNA by pressure modulation. Scientific Reports. 11: 9714. PMID 33958702 DOI: 10.1038/s41598-021-89215-2   
2021 Ziemniak M, Zawadzka-Kazimierczuk A, Pawlędzio S, Malinska M, Sołtyka M, Trzybiński D, Koźmiński W, Skora S, Zieliński R, Fokt I, Priebe W, Woźniak K, Pająk B. Experimental and Computational Studies on Structure and Energetic Properties of Halogen Derivatives of 2-Deoxy-D-Glucose. International Journal of Molecular Sciences. 22. PMID 33918425 DOI: 10.3390/ijms22073720   
2021 Gopi S, Lukose B, Naganathan AN. Diverse Native Ensembles Dictate the Differential Functional Responses of Nuclear Receptor Ligand-Binding Domains. The Journal of Physical Chemistry. B. PMID 33818099 DOI: 10.1021/acs.jpcb.1c00972   
2021 Chang M, Wilson CJ, Karunatilleke NC, Moselhy MH, Karttunen M, Choy WY. Exploring the Conformational Landscape of the Neh4 and Neh5 Domains of Nrf2 Using Two Different Force Fields and Circular Dichroism. Journal of Chemical Theory and Computation. PMID 33861593 DOI: 10.1021/acs.jctc.0c01243   
2021 Urushibara K, Ferrand Y, Liu Z, Katagiri K, Kawahata M, Morvan E, D'Elia R, Pophristic V, Tanatani A, Huc I. Accessing Improbable Foldamer Shapes with Strained Macrocycles. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33905165 DOI: 10.1002/chem.202101201   
2021 Casillo A, Fabozzi A, Russo Krauss I, Parrilli E, Biggs CI, Gibson MI, Lanzetta R, Appavou MS, Radulescu A, Tutino ML, Paduano L, Corsaro MM. Physicochemical Approach to Understanding the Structure, Conformation, and Activity of Mannan Polysaccharides. Biomacromolecules. PMID 33729771 DOI: 10.1021/acs.biomac.0c01659