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Cecylia Severin Lupala
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Mutations on RBD of SARS-CoV-2 Omicron variant result in stronger binding to human ACE2 receptor
CS Lupala, Y Ye, H Chen, XD Su, H Liu
Biochemical and biophysical research communications 590, 34-41, 2022
2142022
Computational simulations reveal the binding dynamics between human ACE2 and the receptor binding domain of SARS-CoV-2 spike protein
CS Lupala, H Liu, X Li, J Lei, H Chen, J Qi, X Su
bioRxiv, 2020
362020
Flavonoid allosteric modulation of mutated visual rhodopsin associated with retinitis pigmentosa
MG Herrera-Hernández, E Ramon, CS Lupala, M Tena-Campos, JJ Pérez, ...
Scientific reports 7 (1), 11167, 2017
322017
Zinc is involved in depression by modulating G protein-coupled receptor heterodimerization
M Tena-Campos, E Ramon, CS Lupala, JJ Pérez, KW Koch, P Garriga
Molecular neurobiology 53, 2003-2015, 2016
282016
Identification of drug binding sites and action mechanisms with molecular dynamics simulations
Y Wang, CS Lupala, H Liu, X Lin
Current Topics in Medicinal Chemistry 18 (27), 2268-2277, 2018
252018
Using molecular dynamics for the refinement of atomistic models of GPCRs by homology modeling
CS Lupala, B Rasaeifar, P Gomez-Gutierrez, JJ Perez
Journal of Biomolecular Structure and Dynamics 36 (9), 2436-2448, 2018
192018
Designing type II topoisomerase inhibitors: a molecular modeling approach
J J Perez, C S Lupala, P Gomez-Gutierrez
Current Topics in Medicinal Chemistry 14 (1), 40-50, 2014
182014
Improving thermostability of (R)-selective amine transaminase from Aspergillus terreus by evolutionary coupling saturation mutagenesis
CY Liu, CS Lupala, CJ Lyu, WL Zhu, HP Wang, CJ Jiang, LH Mei, HG Liu, ...
Biochemical Engineering Journal, 107926, 2021
172021
New insights into the stereochemical requirements of the bradykinin B2 receptor antagonists binding
CS Lupala, P Gomez-Gutierrez, JJ Perez
Journal of computer-aided molecular design 30, 85-101, 2016
162016
Computational insights into differential interaction of mammalian angiotensin-converting enzyme 2 with the SARS-CoV-2 spike receptor binding domain
CS Lupala, V Kumar, XD Su, C Wu, H Liu
Computers in Biology and Medicine 141, 105017, 2022
132022
New insights into the stereochemical requirements of the bradykinin B1 receptor antagonists binding
CS Lupala, P Gomez-Gutierrez, JJ Perez
Journal of Molecular Graphics and Modelling 68, 184-196, 2016
132016
Molecular determinants of the bacterial resistance to fluoroquinolones: A computational study
CS Lupala, P Gomez-Gutierrez, JJ Perez
Current Computer-Aided Drug Design 9 (2), 281-288, 2013
132013
Structure-based functional modification study of a cyanobacterial chloride pump for transporting multiple anions
JH Yun, JH Park, Z Jin, M Ohki, Y Wang, CS Lupala, H Liu, SY Park, ...
Journal of molecular biology 432 (19), 5273-5286, 2020
112020
A community-randomized evaluation of the effect of intermittent preventive treatment in infants on antimalarial drug resistance in southern Tanzania
RJ Pearce, R Ord, H Kaur, C Lupala, J Schellenberg, K Shirima, F Manzi, ...
The Journal of infectious diseases 207 (5), 848-859, 2013
92013
Computational analysis on the ACE2-derived peptides for neutralizing the ACE2 binding to the spike protein of SARS-CoV-2
CS Lupala, V Kumar, X Li, X Su, H Liu
bioRxiv, 2020
82020
Molecular features characterizing non-peptide selectivity to the human B1 and B2 bradykinin receptors
B Rasaeifar, CS Lupala, P Gomez-Gutierrez, JJ Perez
Bioorganic & medicinal chemistry letters 29 (1), 11-14, 2019
82019
Direct experimental observation of blue-light-induced conformational change and intermolecular interactions of cryptochrome
P Li, H Cheng, V Kumar, CS Lupala, X Li, Y Shi, C Ma, K Joo, J Lee, H Liu, ...
Communications biology 5 (1), 1103, 2022
52022
193 Effect of template selection on the construction of atomistic models of GPCRs by homology modeling
CS Lupala, B Rasaeifar, P Gomez-Gutierrez, JJ Perez
Journal of Biomolecular Structure and Dynamics 33 (sup1), 127-128, 2015
52015
Computer aided protein engineering to enhance the thermo-stability of CXCR1-T4 lysozyme complex
Y Wang, JH Park, CS Lupala, JH Yun, Z Jin, L Huang, X Li, L Tang, W Lee, ...
Scientific reports 9 (1), 5317, 2019
32019
Mutations in RBD of SARS-CoV-2 Omicron variant result stronger binding to human ACE2 protein
CS Lupala, Y Ye, H Chen, X Su, H Liu
bioRxiv, 2021
22021
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