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Theoretical and Computational Chemistry

Working Paper

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

Emanuele Criscuolo, Rıza Özçelik, Derek van Tilborg, Francesca Grisoni

Version 1 posted 18 December 2024

228

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Theoretical and Computational Chemistry

Review

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

Nicholas Corrente, Alexander Neimark

Version 1 posted 24 December 2024

0

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Analytical Chemistry

Working Paper

Structural Characterisation and Dynamics of a Paramagnetic {Cr12Ni3} Seahorse in Non-Crystalline Phases

Niklas Geue, Emily Hicks, Selena J. Lockyer, Selina Nawaz, Olivia Churchill, George F. S. Whitehead, Grigore A. Timco, Neil A. Burton, Perdita E. Barran, Richard E. P. Winpenny

Version 1 posted 21 November 2024

134

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Biological and Medicinal Chemistry

Review

From Membrane Composition to Antimicrobial Strategies: Experimental and Computational Approaches to AMP Design and Selectivity

Paolo Rossetti, Marius Trollmann, Christina Wichmann, Thomas Gutsmann, Christian Eggeling, Rainer Böckmann

Version 2 posted 03 December 2024

283

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Inorganic Chemistry

Working Paper

HDX-MS Combining Molecular Dynamics Simulation Reveals Structural Basis of Transcriptional Coactivator PC4 Binding to a Platinum Crosslinked Double-Stranded DNA

Yuanyuan Wang, Zhifeng Du, Lifang Chen, Yao Zhao, Wei Zheng, Juan Qiao, Kui Wu, Hui Zhang, Qun Luo, Li Qi, Xin Zhang, Fuyi Wang

Version 1 posted 25 February 2021

442

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Biological and Medicinal Chemistry

Working Paper

Computational Guided Identification of Novel Potent Inhibitors of NTD-N-Protein of SARS-CoV-2

Poonam Dhankhar, vikram dalal, Vishakha Singh, Shailly Tomar, pravindra kumar

Version 1 posted 13 May 2020

925

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1

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Physical Chemistry

Working Paper

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

Jian Zhu, Jing Huang

Version 2 posted 17 December 2020

743

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Theoretical and Computational Chemistry

Working Paper

Influence of Amylose Size on the Structure and NMR Spectrum of Amylose-Palmitic Acid Complexes. Insight from Classical Molecular Dynamics Simulations and DFT Quantum Chemical Computations.

Adrien Schahl, Valérie Réat, franck jolibois

Version 1 posted 16 October 2019

359

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Biological and Medicinal Chemistry

Working Paper

Crystal Structure and Conformational Dynamics of Pyrococcus furio- sus Prolyl Oligopeptidase

Ken Ellis-Guardiola, Huan Rui, Ryan Beckner, Poonam Srivastava, Narayanasami Sukumar, Benoît Roux, Jared C. Lewis

Version 2 posted 04 July 2022

1,117

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Theoretical and Computational Chemistry

Working Paper

Extensive Evaluation of Force Fields for G-Quadruplexes

Na Li, Tong Zhu

Version 1 posted 05 April 2021

510

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Refine Search

69 results in Molecular dynamics simulation in Keywords: Molecular dynamics simulation

The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning

From Slit Pores to 3D Frameworks: Advances in Molecular Modeling of Adsorption in Nanoporous Carbons

Structural Characterisation and Dynamics of a Paramagnetic {Cr12Ni3} Seahorse in Non-Crystalline Phases

From Membrane Composition to Antimicrobial Strategies: Experimental and Computational Approaches to AMP Design and Selectivity

HDX-MS Combining Molecular Dynamics Simulation Reveals Structural Basis of Transcriptional Coactivator PC4 Binding to a Platinum Crosslinked Double-Stranded DNA

Computational Guided Identification of Novel Potent Inhibitors of NTD-N-Protein of SARS-CoV-2

Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

Influence of Amylose Size on the Structure and NMR Spectrum of Amylose-Palmitic Acid Complexes. Insight from Classical Molecular Dynamics Simulations and DFT Quantum Chemical Computations.

Crystal Structure and Conformational Dynamics of Pyrococcus furio- sus Prolyl Oligopeptidase

Extensive Evaluation of Force Fields for G-Quadruplexes

69 results in Keywords: Molecular dynamics simulation