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Total posts by Harvard University: 6

publication · 1 year ago

Quantum chemistry reveals thermodynamic principles of redox biochemistry

by Alán Aspuru-Guzik, Elad Noor, Arren Bar-Even, Avi Flamholz, Adrian Jinich, Haniu Ren, Sung-Jin Kim, Benjamin Sanchez-Lengeling, Charles A. R. Cotton (Weill Cornell Medical College, Harvard University, Massachusetts General Hospital, ETH Zurich, University of Toronto, University of California, Worcester Polytechnic Institute, Vector Institute, Canadian Institute for Advanced Research (CIFAR))

publication · 6 years ago

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

by Roberto Olivares-Amaya, Johannes Hachmann, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S. Sánchez-Carrera, Alán Aspuru-Guzik (Harvard University, Universidad Nacional Autónoma de México)

publication · 7 years ago

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

by Roberto Olivares-Amaya, Johannes Hachmann, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S. Sánchez-Carrera, Leslie Vogt, Alán Aspuru-Guzik (Harvard University, Universidad Nacional Autónoma de México)

publication · 8 years ago

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

by Roberto Olivares-Amaya, Johannes Hachmann, Sule Atahan-Evrenk, Carlos Amador-Bedolla, Roel S. Sánchez-Carrera, Aryeh Gold-Parker, Leslie Vogt, Anna M. Brockway, Alán Aspuru-Guzik (Harvard University, Universidad Nacional Autónoma de México, Haverford College)

publication · 8 years ago

Structure-based approach to pharmacophore identification, in silico screening, and three-dimensional quantitative structure-activity relationship studies for inhibitors of Trypanosoma cruzi dihydrofolate reductase function

by Olga Senkovich, Norbert Schormann, Debasish Chattopadhyay, K. Walker, Dennis L. Wright, Amy C. Anderson, A. Rosowsky, Bidhan Shinkre, Sam Ananthan, Sadanandan Velu (Harvard University, University of Alabama at Birmingham, University of Connecticut, Southern Research Institute)

publication · 8 years ago

FOG: Fragment Optimized Growth Algorithm for the de Novo Generation of Molecules Occupying Druglike Chemical Space

by Peter S. Kutchukian, David Lou, Eugene I. Shakhnovich (Harvard University)