| Scalable molecular dynamics on CPU and GPU architectures with NAMD JC Phillips, DJ Hardy, JDC Maia, JE Stone, JV Ribeiro, RC Bernardi, ... The Journal of chemical physics 153 (4), 2020 | 1830 | 2020 |
| GPU linear algebra libraries and GPGPU programming for accelerating MOPAC semiempirical quantum chemistry calculations JDC Maia, GA Urquiza Carvalho, CP Mangueira Jr, SR Santana, ... Journal of chemical theory and computation 8 (9), 3072-3081, 2012 | 305 | 2012 |
| NAMD goes quantum: an integrative suite for hybrid simulations MCR Melo, RC Bernardi, T Rudack, M Scheurer, C Riplinger, JC Phillips, ... Nature methods 15 (5), 351-354, 2018 | 184 | 2018 |
| AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 150 | 2021 |
| Boosting free-energy perturbation calculations with GPU-accelerated NAMD H Chen, JDC Maia, BK Radak, DJ Hardy, W Cai, C Chipot, E Tajkhorshid Journal of chemical information and modeling 60 (11), 5301-5307, 2020 | 44 | 2020 |
| NAMD User’s guide R Bernardi, M Bhandarkar, A Bhatele, E Bohm, R Brunner, F Buelens, ... Urbana, Illinois, USA Theor. Comput. Biophys. Group, Beckman Institute, Univ …, 2018 | 10 | 2018 |
| GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems JDC Maia, L dos Anjos Formiga Cabral, GB Rocha Journal of Molecular Modeling 26, 1-12, 2020 | 9 | 2020 |
| Stochastic Spatial Simulation of Genetic Information Processes in the Minimal Cell ZR Thornburg, BR Gilbert, J Maia, JE Stone, V Lam, E Villa, ... Biophysical Journal 120 (3), 109a, 2021 | | 2021 |
| AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics (preprint) L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... | | 2020 |
| NAMD 2.13 and beyond: New features, larger systems, and faster GPU simulations J Maia, D Hardy, B Radak, J Ribeiro, J Stone, E Tajkhorshid ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Quantum Scenery: um novo software de química quântica semiempírico para sistemas de memória distribuída JDC Maia Universidade Federal da Paraíba, 2019 | | 2019 |
| Cálculos de Química Quântica em GPUs: proposta de um algoritmo paralelo para a pseudodiagonalização de matrizes simétricas usando a plataforma NVIDIA/CUDA. J Maia, L Cabral, G Rocha Anais do VIII Brazilian e-Science Workshop, 65-68, 2014 | | 2014 |
Emad Tajkhorshid, PhDProfessor of Biochemistry and Biophysics, University of IllinoisVerified email at illinois.edu
