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· publication by Schrödinger author
·A Molecular Dynamics Study of Cyanate Ester Monomer Melt Properties
Rebecca T. Haber, Andrea R. Browning, Bayleigh R. Graves, William P. Davis, and Jeffrey S. Wiggins
Materials Science
Molecular Engineering of Printed Semiconducting Blends to Develop Organic Integrated Circuits: Crystallization, Charge Transport, and Device Application Analyses
Hyeok-jin Kwon, Xiaowu Tang, Seonghyeon Kim, Zhijun Li, Rixuan Wang, Byung Ho Park, Cheulhwan Kim, Soyeon Kim, Jisu Hong, Ka Yeon Ryu, Hyun Ho Choi, Tae Kyu An, Jihoon Lee, and Se Hyun Kim
Materials Science
Borane-catalyzed dehydrogenative C–C bond formation of indoles with N-tosylhydrazones: an experimental and computational study
Dipika, Yogesh Brijwashi Sharma, Suyash Pant, Devendra Kumar Dhaked and Murali Mohan Guru
Materials Science
·Melt-state degradation mechanism of poly (ether ketone ketone): the role of branching on crystallization and rheological behavior
Chris Croshaw, Levi Hamernik, Lina Ghanbari, Andrea Browning, Jeffrey Wiggins
Materials Science
·Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform
Haifeng Tang, et al.
Small Molecule Drug Discovery
·Exploring the Activity Profile of TbrPDEB1 and hPDE4 Inhibitors Using Free Energy Perturbation
Lorena Zara, Francesca Moraca, Jacqueline E. Van Muijlwijk-Koezen, Barbara Zarzycka, Robert Abel, and Iwan J. P. de Esch
Small Molecule Drug Discovery
·The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions
Gary Tresadern, Kanaka Tatikola, Javier Cabrera, Lingle Wang, Robert Abel, Herman van Vlijmen, and Helena Geys
Small Molecule Drug Discovery
·Plasticity in ligand recognition at somatostatin receptors
Michael J. Robertson, Justin G. Meyerowitz, Ouliana Panova, Kenneth Borrelli & Georgios Skiniotis
Small Molecule Drug Discovery
·Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions
Leif D. Jacobson, James M. Stevenson, Farhad Ramezanghorbani, Delaram Ghoreishi, Karl Leswing, Edward D. Harder, and Robert Abel
Small Molecule Drug Discovery
·AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors
Pieter H. Bos, Evelyne M. Houang, Fabio Ranalli, Abba E. Leffler, Nicholas A. Boyles, Volker A. Eyrich, Yuval Luria, Dana Katz, Haifeng Tang, Robert Abel, and Sathesh Bhat
Small Molecule Drug Discovery
Organic electroluminescent device
SOLUS ADVANCED MATERIALS CO., LTD
Materials Science
·Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models
Tianchuan Xu, Kai Zhu, Alexandre Beautrait, Jeremie Vendome, Kenneth Borrelli, Robert Abel, Richard Friesner, Edward Miller