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Theoretical and Computational Chemistry

Working Paper

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Jack Yang, Sandip De, Joshua E Campbell, Sean Li, Michele Ceriotti, Graeme Day

Version 2 posted 27 April 2018

1,125

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Theoretical and Computational Chemistry

Working Paper

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

Version 1 posted 15 April 2022

1,209

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3

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Theoretical and Computational Chemistry

Working Paper

Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights

Peng Cui, David P. McMahon, Peter Spackman, Ben M. Alston, Marc A. Little, Graeme Day, Andrew I. Cooper

Version 1 posted 16 May 2019

892

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Theoretical and Computational Chemistry

Working Paper

A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

Edward Miller, Robert Murphy, Daniel Sindhikara, Ken Borrelli, Matthew Grisewood, Fabio Ranalli, Steven Dixon, Steven Jerome, Nicholas Boyles, Tyler Day, Phani Ghanakota, Sayan Mondal, Salma B. Rafi, Dawn M. Troast, Robert Abel, Richard Friesner

Version 2 posted 16 December 2020

4,046

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1

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Theoretical and Computational Chemistry

Working Paper

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

Shubham Pandey, Jiaxing Qu, Vladan Stevanovic, Peter St. John, Prashun Gorai

Version 1 posted 16 April 2021

968

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2

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Organic Chemistry

Working Paper

From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

Rebecca L. Greenaway, Valentina Santolini, Angeles Pulido, Marc A. Little, Ben M. Alston, Michael Briggs, Graeme Day, Andrew I. Cooper, Kim Jelfs

Version 1 posted 24 July 2019

623

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Nanoscience

Working Paper

A General Method for Structure Prediction of Metal-Ligand Interfaces of Hybrid Nanoparticles

Sami Malola, Paavo Nieminen, Joonas Hamalainen, Tommi Karkkainen, Hannu Hakkinen, Antti Pihlajamaki

Version 2 posted 19 June 2019

1,074

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Biological and Medicinal Chemistry

Working Paper

Accurate Prediction of B-form/A-form DNA Conformation Propensity from Primary Sequence: A Machine Learning and Free energy Handshake

Abhijit Gupta, Mandar Kulkarni, Arnab Mukherjee

Version 3 posted 30 November 2020

881

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Biological and Medicinal Chemistry

Working Paper

Predicting the Shapes of Protein Complexes Through Collision Cross Section Measurements and Database Searches

Michael Landreh, Cagla Sahin, Joseph Gault, Samira Sadeghi, Chester Lee Drum, povilas uzdavinys, David Drew, Timothy Allison, Matteo Degiacomi, Erik Marklund

Version 1 posted 12 May 2020

495

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Materials Chemistry

Working Paper

An Electrochemical Series for Materials

Tim Mueller, Joseph Montoya, Weike Ye, Xiangyun Lei, Linda Hung, Jens Hummelshøj, Michael Puzon, Daniel Martinez, Chris Fajardo, Rachel Abela

Version 3 posted 11 March 2024

714

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14 results in Structure Prediction in Keywords: Structure Prediction

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Mining Predicted Crystal Structure Landscapes with High Throughput Crystallization: Old Molecules, New Insights

A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

A Graph Neural Network for Predicting Energy and Stability of Known and Hypothetical Crystal Structures

From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting

A General Method for Structure Prediction of Metal-Ligand Interfaces of Hybrid Nanoparticles

Accurate Prediction of B-form/A-form DNA Conformation Propensity from Primary Sequence: A Machine Learning and Free energy Handshake

Predicting the Shapes of Protein Complexes Through Collision Cross Section Measurements and Database Searches

An Electrochemical Series for Materials

14 results in Keywords: Structure Prediction