Characterization of the Anopheles gambiae octopamine receptor and discovery of potential agonists and antagonists using a combined computational-experimental approach
Kastner, Kevin W, Shoue, Douglas A, Estiu, Guillermina L, Wolford, Julia, Fuerst, Megan F, Markley, Lowell D, Izaguirre, Jesús A, McDowell, Mary Ann
Published in Malaria journal (18.11.2014)
Published in Malaria journal (18.11.2014)
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Journal Article
A parallel implementation of the Cellular Potts Model for simulation of cell-based morphogenesis
Chen, Nan, Glazier, James A., Izaguirre, Jesús A., Alber, Mark S.
Published in Computer physics communications (01.06.2007)
Published in Computer physics communications (01.06.2007)
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Journal Article
A separable shadow Hamiltonian hybrid Monte Carlo method
Sweet, Christopher R, Hampton, Scott S, Skeel, Robert D, Izaguirre, Jesús A
Published in The Journal of chemical physics (07.11.2009)
Published in The Journal of chemical physics (07.11.2009)
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Journal Article
Accelerating the replica exchange method through an efficient all-pairs exchange
Brenner, Paul, Sweet, Christopher R, VonHandorf, Dustin, Izaguirre, Jesús A
Published in The Journal of chemical physics (21.02.2007)
Published in The Journal of chemical physics (21.02.2007)
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Journal Article
Belief Propagation Estimation of Protein and Domain Interactions Using the Sum-Product Algorithm
Morcos, F., Sikora, M., Alber, M.S., Kaiser, D., Izaguirre, J.A.
Published in IEEE transactions on information theory (01.02.2010)
Published in IEEE transactions on information theory (01.02.2010)
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Journal Article
Identification of novel arthropod vector G protein-coupled receptors
Nowling, Ronald J, Abrudan, Jenica L, Shoue, Douglas A, Abdul-Wahid, Badi, Wadsworth, Mariha, Stayback, Gwen, Collins, Frank H, McDowell, Mary Ann, Izaguirre, Jesús A
Published in Parasites & vectors (24.05.2013)
Published in Parasites & vectors (24.05.2013)
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Journal Article
Verlet-I/R-RESPA/Impulse is limited by nonlinear instabilities
QUN MA, IZAGUIRRE, Jesus A, SKEEL, Robert D
Published in SIAM journal on scientific computing (2003)
Published in SIAM journal on scientific computing (2003)
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Journal Article
MDLab: A molecular dynamics simulation prototyping environment
Cickovski, Trevor, Chatterjee, Santanu, Wenger, Jacob, Sweet, Christopher R, Izaguirre, Jesús A
Published in Journal of computational chemistry (01.05.2010)
Published in Journal of computational chemistry (01.05.2010)
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Journal Article
A framework for three-dimensional simulation of morphogenesis
Cickovski, T.M., Chengbang Huang, Chaturvedi, R., Glimm, T., Hentschel, H.G.E., Alber, M.S., Glazier, J.A., Newman, S.A., Izaguirre, J.A.
Published in IEEE/ACM transactions on computational biology and bioinformatics (01.10.2005)
Published in IEEE/ACM transactions on computational biology and bioinformatics (01.10.2005)
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Journal Article
Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry
Dixon, Tom, MacPherson, Derek, Mostofian, Barmak, Dauzhenka, Taras, Lotz, Samuel, McGee, Dwight, Shechter, Sharon, Shrestha, Utsab R, Wiewiora, Rafal, McDargh, Zachary A, Pei, Fen, Pal, Rajat, Ribeiro, João V, Wilkerson, Tanner, Sachdeva, Vipin, Gao, Ning, Jain, Shourya, Sparks, Samuel, Li, Yunxing, Vinitsky, Alexander, Zhang, Xin, Razavi, Asghar M, Kolossváry, István, Imbriglio, Jason, Evdokimov, Artem, Bergeron, Louise, Zhou, Wenchang, Adhikari, Jagat, Ruprecht, Benjamin, Dickson, Alex, Xu, Huafeng, Sherman, Woody, Izaguirre, Jesus A
Published in Nature communications (06.10.2022)
Published in Nature communications (06.10.2022)
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Journal Article
Molecular Latent Space Simulators for Distributed and Multimolecular Trajectories
Jones, Michael S., McDargh, Zachary A., Wiewiora, Rafal P., Izaguirre, Jesus A., Xu, Huafeng, Ferguson, Andrew L.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.06.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.06.2023)
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Journal Article
A comparison of weighted ensemble and Markov state model methodologies
Feng, Haoyun, Costaouec, Ronan, Darve, Eric, Izaguirre, Jesús A
Published in The Journal of chemical physics (07.06.2015)
Published in The Journal of chemical physics (07.06.2015)
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Journal Article
Modeling conformational ensembles of slow functional motions in Pin1-WW
Morcos, Faruck, Chatterjee, Santanu, McClendon, Christopher L, Brenner, Paul R, López-Rendón, Roberto, Zintsmaster, John, Ercsey-Ravasz, Maria, Sweet, Christopher R, Jacobson, Matthew P, Peng, Jeffrey W, Izaguirre, Jesús A
Published in PLoS computational biology (01.12.2010)
Published in PLoS computational biology (01.12.2010)
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Journal Article
Normal mode partitioning of Langevin dynamics for biomolecules
Sweet, Christopher R., Petrone, Paula, Pande, Vijay S., Izaguirre, Jesús A.
Published in The Journal of chemical physics (14.04.2008)
Published in The Journal of chemical physics (14.04.2008)
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Journal Article