Direction Matters: Monovalent Streptavidin/Biotin Complex under Load
Sedlak, Steffen M, Schendel, Leonard C, Melo, Marcelo C. R, Pippig, Diana A, Luthey-Schulten, Zaida, Gaub, Hermann E, Bernardi, Rafael C
Published in Nano letters (12.06.2019)
Published in Nano letters (12.06.2019)
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Journal Article
Population FBA predicts metabolic phenotypes in yeast
Labhsetwar, Piyush, Melo, Marcelo C R, Cole, John A, Luthey-Schulten, Zaida
Published in PLoS computational biology (01.09.2017)
Published in PLoS computational biology (01.09.2017)
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Journal Article
Mining for encrypted peptide antibiotics in the human proteome
Torres, Marcelo D T, Melo, Marcelo C R, Crescenzi, Orlando, Notomista, Eugenio, de la Fuente-Nunez, Cesar
Published in Nature biomedical engineering (01.01.2022)
Published in Nature biomedical engineering (01.01.2022)
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Journal Article
Accelerating antibiotic discovery through artificial intelligence
Melo, Marcelo C R, Maasch, Jacqueline R M A, de la Fuente-Nunez, Cesar
Published in Communications biology (09.09.2021)
Published in Communications biology (09.09.2021)
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Journal Article
Single-molecule force stability of the SARS-CoV-2-ACE2 interface in variants-of-concern
Bauer, Magnus S, Gruber, Sophia, Hausch, Adina, Melo, Marcelo C R, Gomes, Priscila S F C, Nicolaus, Thomas, Milles, Lukas F, Gaub, Hermann E, Bernardi, Rafael C, Lipfert, Jan
Published in Nature nanotechnology (01.03.2024)
Published in Nature nanotechnology (01.03.2024)
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Journal Article
Enhanced sampling techniques in molecular dynamics simulations of biological systems
Bernardi, Rafael C., Melo, Marcelo C.R., Schulten, Klaus
Published in Biochimica et biophysica acta (01.05.2015)
Published in Biochimica et biophysica acta (01.05.2015)
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Journal Article
Scalable molecular dynamics on CPU and GPU architectures with NAMD
Phillips, James C, Hardy, David J, Maia, Julio D C, Stone, John E, Ribeiro, João V, Bernardi, Rafael C, Buch, Ronak, Fiorin, Giacomo, Hénin, Jérôme, Jiang, Wei, McGreevy, Ryan, Melo, Marcelo C R, Radak, Brian K, Skeel, Robert D, Singharoy, Abhishek, Wang, Yi, Roux, Benoît, Aksimentiev, Aleksei, Luthey-Schulten, Zaida, Kalé, Laxmikant V, Schulten, Klaus, Chipot, Christophe, Tajkhorshid, Emad
Published in The Journal of chemical physics (28.07.2020)
Published in The Journal of chemical physics (28.07.2020)
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Journal Article
Generalized correlation-based dynamical network analysis: a new high-performance approach for identifying allosteric communications in molecular dynamics trajectories
Melo, Marcelo C R, Bernardi, Rafael C, de la Fuente-Nunez, Cesar, Luthey-Schulten, Zaida
Published in The Journal of chemical physics (07.10.2020)
Published in The Journal of chemical physics (07.10.2020)
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Journal Article
Fundamental behaviors emerge from simulations of a living minimal cell
Thornburg, Zane R., Bianchi, David M., Brier, Troy A., Gilbert, Benjamin R., Earnest, Tyler M., Melo, Marcelo C.R., Safronova, Nataliya, Sáenz, James P., Cook, András T., Wise, Kim S., Hutchison, Clyde A., Smith, Hamilton O., Glass, John I., Luthey-Schulten, Zaida
Published in Cell (20.01.2022)
Published in Cell (20.01.2022)
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Journal Article
A tethered ligand assay to probe SARS-CoV-2:ACE2 interactions
Bauer, Magnus S, Gruber, Sophia, Hausch, Adina, Gomes, Priscila S F C, Milles, Lukas F, Nicolaus, Thomas, Schendel, Leonard C, Navajas, Pilar López, Procko, Erik, Lietha, Daniel, Melo, Marcelo C R, Bernardi, Rafael C, Gaub, Hermann E, Lipfert, Jan
Published in Proceedings of the National Academy of Sciences - PNAS (05.04.2022)
Published in Proceedings of the National Academy of Sciences - PNAS (05.04.2022)
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Journal Article
Understanding and modelling the interactions of peptides with membranes: from partitioning to self-assembly
Chen, Charles H, Melo, Marcelo CR, Berglund, Nils, Khan, Ayesha, de la Fuente-Nunez, Cesar, Ulmschneider, Jakob P, Ulmschneider, Martin B
Published in Current opinion in structural biology (01.04.2020)
Published in Current opinion in structural biology (01.04.2020)
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Journal Article
NAMD goes quantum: an integrative suite for hybrid simulations
Melo, Marcelo C R, Bernardi, Rafael C, Rudack, Till, Scheurer, Maximilian, Riplinger, Christoph, Phillips, James C, Maia, Julio D C, Rocha, Gerd B, Ribeiro, João V, Stone, John E, Neese, Frank, Schulten, Klaus, Luthey-Schulten, Zaida
Published in Nature methods (01.05.2018)
Published in Nature methods (01.05.2018)
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Journal Article
Impact of natural selection on global patterns of genetic variation, and association with clinical phenotypes, at genes involved in SARS-CoV-2 infection
Zhang, Chao, Verma, Anurag, Feng, Yuanqing, Melo, Marcelo C R, McQuillan, Michael, Hansen, Matthew, Lucas, Anastasia, Park, Joseph, Ranciaro, Alessia, Thompson, Simon, Rubel, Meghan A, Campbell, Michael C, Beggs, William, Hirbo, Jibril, Mpoloka, Sununguko Wata, Mokone, Gaonyadiwe George, Nyambo, Thomas, Meskel, Dawit Wolde, Belay, Gurja, Fokunang, Charles, Njamnshi, Alfred K, Omar, Sabah A, Williams, Scott M, Rader, Daniel, Ritchie, Marylyn D, de la Fuente Nunez, Cesar, Sirugo, Giorgio, Tishkoff, Sarah
Published in medRxiv : the preprint server for health sciences (07.08.2021)
Published in medRxiv : the preprint server for health sciences (07.08.2021)
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Journal Article
Impact of natural selection on global patterns of genetic variation and association with clinical phenotypes at genes involved in SARS-CoV-2 infection
Zhang, Chao, Verma, Anurag, Feng, Yuanqing, Melo, Marcelo C R, McQuillan, Michael, Hansen, Matthew, Lucas, Anastasia, Park, Joseph, Ranciaro, Alessia, Thompson, Simon, Rubel, Meagan A, Campbell, Michael C, Beggs, William, Hirbo, Jibril, Wata Mpoloka, Sununguko, George Mokone, Gaonyadiwe, Nyambo, Thomas, Wolde Meskel, Dawit, Belay, Gurja, Fokunang, Charles, Njamnshi, Alfred K, Omar, Sabah A, Williams, Scott M, Rader, Daniel J, Ritchie, Marylyn D, de la Fuente-Nunez, Cesar, Sirugo, Giorgio, Tishkoff, Sarah A
Published in Proceedings of the National Academy of Sciences - PNAS (24.05.2022)
Published in Proceedings of the National Academy of Sciences - PNAS (24.05.2022)
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Journal Article
NAMD goes quantum: An integrative suite for QM/MM simulations
Melo, Marcelo C. R., Bernardi, Rafael C., Rudack, Till, Scheurer, Maximilian, Riplinger, Christoph, Phillips, James C., Maia, Julio D. C., Rocha, Gerd B., Ribeiro, João V., Stone, John E., Neese, Frank, Schulten, Klaus, Luthey-Schulten, Zaida
Published in Nature methods (26.03.2018)
Published in Nature methods (26.03.2018)
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Journal Article