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Biological and Medicinal Chemistry

Working Paper

dMSGB-IE: Computational Mutational Scanning for (de)Methylation Thermodynamics

Zhendong Li, Lei Zheng, Yuqing Yang, Xiaohui Wang, Zhaoxi Sun, John Zeng Hui Zhang

Version 1 posted 21 January 2025

6

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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

1,076

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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

4,089

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1

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Theoretical and Computational Chemistry

Working Paper

Predicting 3D Structures of Lasso Peptides

Xingyu Ouyang, Xinchun Ran, Han Xu, Yi-Lei Zhao, A. James Link, Zhongyue Yang

Version 2 posted 14 October 2024

586

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Theoretical and Computational Chemistry

Working Paper

LoGAN: Local generative adversarial network for novel structure prediction

Péter Kovács, Esther Heid, Jasper De Landsheere, Georg K. H. Madsen

Version 2 posted 03 July 2024

357

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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

897

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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

1,136

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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

979

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2

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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

888

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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

1,223

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3

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Refine Search

15 results in Structure Prediction in Keywords: Structure Prediction

dMSGB-IE: Computational Mutational Scanning for (de)Methylation Thermodynamics

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

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

Predicting 3D Structures of Lasso Peptides

LoGAN: Local generative adversarial network for novel structure prediction

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

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

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

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

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

15 results in Keywords: Structure Prediction