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· publication by Schrödinger author
·Accurate Prediction of Protein Thermodynamic Stability Changes upon Residue Mutation using Free Energy Perturbation
Guido Scarabelli, Eliud O. Oloo, Johannes K.X. Maier, Agustina Rodriguez-Granillo
JMB, 2022, 434(2)View
Biologics Drug Discovery
·A Descriptor Set for Quantitative Structure-Property Relationship Prediction in Biologics
Kannan Sankar, Kyle Trainor, Levi L. Blazer, Jarrett J. Adams, Sachdev S. Sidhu, Tyler Day, Elizabeth Meiering, Johannes K. X. Maier
Mol Inform, 2022View
Biologics Drug Discovery
·Design of organic electronic materials with a goal-directed generative model powered by deep neural networks and high-throughput molecular simulations
H. Shaun Kwak, Yuling An, David J. Giesen, Thomas F. Hughes, Christopher T. Brown, Karl Leswing, Hadi Abroshan, Mathew D. Halls
Frontiers in Chemistry, 2022View
Materials Science
Molecular Dynamics Prediction Verified by Experimental Evaluation of the Solubility of Different Drugs in Poly(decalactone) for the Fabrication of Polymeric Nanoemulsions
Jasmin Pyrhönen, Kuldeep K. Bansal, Rajendra Bhadane, Carl-Eric Wilén, Outi M. H. Salo-Ahen, and Jessica M. Rosenholm
Advanced NanoBiomed Research, 2022View
Materials Science
·Atomistic molecular dynamics in PEO/PMMA blends having the significantly different glass transition temperatures
Junko Habasaki
The American Ceramic Society, 2022View
Materials Science
Exploring the Mechanism of Cr(VI) Catalyzed Hypochlorous Acid Decomposition
Michael Busch, Nina Simic, Elisabet Ahlberg
Chemistry Europe, 2022View
Materials Science
·Active Learning Accelerates Design and Optimization of Hole-Transporting Materials for Organic Electronics
Hadi Abroshan, H. Shaun Kwak, Yuling An, Christopher Brown, Anand Chandrasekaran, Paul Winget, and Mathew D. Halls
Frontiers in Chemistry, 2022View
Materials Science
Experimental Investigations of AlMg3 Components with Polyurethane and Graphene Oxide Nanosheets Composite Coatings, after Accelerated UV-Aging
Alin Constantin Murariu, Lavinia Macarie, Luminita Crisan, and Nicoleta Pleşu
MDPI, 2022, 27(1)View
Materials Science
Data-driven discovery of small electroactive molecules for energy storage in aqueous redox flow batteries
Qi Zhang, Abhishek Khetan, Elif Sorkun, Fang Niu, Andrea Loss, Ilaria Pucher, Süleyman Er
Energy Storage Materials, 2022, 47, 167-177View
Materials Science
Comparative evaluation of ibuprofen co-crystals prepared by solvent evaporation and hot melt extrusion technology
Sharvari M. Kshirsagar, Bandoo C. Chatale, Purnima D. Amin
JDDST, 2022, 67View
Materials Science
Deep blue diboron embedded multi-resonance thermally activated delayed fluorescence emitters for narrowband organic light emitting diodes
Kenkera Rayappa Naveen, Hyuna Lee, Ramanaskanda Braveenth, Ki Joon Yang, Soon Jae Hwang, Jang Hyuk Kwon
Chemical Engineering Journal, 2022, 432View
Materials Science
Quantitative structure-activity relationship(QSAR) models for color and COD removal for some dyes subjected to electrochemical oxidation
Katha S. Hirpara, Upendra D. Patel
Environmental Technology, 2022View