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Biological and Medicinal Chemistry

Review

Nanobody Engineering: Computational Modelling and Design for Biomedical and Therapeutic Applications

Nehad El Salamouni, Jordan Cater, Lisanne Spenkelink, Haibo Yu

Version 2 posted 27 May 2024

525

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Physical Chemistry

Working Paper

Polymorph-Specific Solubility Prediction using Constant Chemical Potential Molecular Dynamics

Neha, Manya Aggarwal, Aashutosh Soni, Tarak Karmakar

Version 1 posted 21 March 2024

262

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Biological and Medicinal Chemistry

Working Paper

Bispecific PSMA-617 / RM2 Heterodimer for Theranostics Applications in Prostate Cancer

Christos Liolios, Danai Bouziotis, George Lambrinidis, Martin Schaefer, Wiebke Sihver, Evangelia-Alexandra Salvanou, Ulrike Bauder-Wuest, Martina Benesova, Klaus Kopka, Antonios Kolokouris, Penelope Bouziotis

Version 1 posted 11 January 2024

343

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Physical Chemistry

Working Paper

Co-translocational Unfolding of HP35 in MIL-101(Cr) MOF

Oishika Jash, Anand Srivastava, Sundaram Balasubramanian

Version 1 posted 31 May 2024

94

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Earth, Space, and Environmental Chemistry

Working Paper

Revealing the Impacts of Chemical Complexity on Submicron Sea Spray Aerosol Morphology

Abigail Dommer, Nicholas Wauer, Kyle Angle, Aakash Davasam, Patiemma Rubio, Man Luo, Clare Morris, Kimberly Prather, Vicki Grassian, Rommie Amaro

Version 1 posted 13 February 2023

356

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Theoretical and Computational Chemistry

Working Paper

Many-body Potential for Simulating the Self-Assembly of Polymer-Grafted Nanoparticles in a Polymer Matrix

Yilong Zhou, Sigbjorn Bore, Andrea Tao, Francesco Paesani, Gaurav Arya

Version 1 posted 04 April 2023

286

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1

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Theoretical and Computational Chemistry

Working Paper

Surface Stability and Morphology of Calcium Phosphate Tuned by pH Values and Lactic Acid Additives: Theoretical and Experimental Study

Hongwei Chen, Changchang Lv, Lin Guo, Ming Ma, Xiangfeng Li, Zhengyi Lan, Jun Huo, Hao Dong, Xiangdong Zhu, Qiang Zhu, Yuming Gu, Ziteng Liu, Jianjun Liu, Hangrong Chen, Xuefeng Guo, Jing Ma

Version 2 posted 24 November 2021

1,094

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Organic Chemistry

Working Paper

Dynamic formation of Au-C anchors in molecular junctions

Rajarshi Samajdar, Hao Yang, Seungjoo Yi, Chun-I Wang, Michael A. Pence, Moeen Meigooni, Seth Putnam, Xiaolin Liu, Jitong Ren, Jeffrey S. Moore, Emad Tajkhorshid, Joaquín Rodríguez-López, Nicholas E. Jackson, Charles M. Schroeder

Version 2 posted 20 November 2024

14

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Theoretical and Computational Chemistry

Working Paper

Interactions of sucrose and trehalose with lysozyme in different media: a perspective from atomistic and coarse-grained molecular dynamics simulations

Inna Ermilova, Jan Swenson

Version 1 posted 18 November 2024

11

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Refine Search

9 results in molecular dynamics simulations in Keywords: molecular dynamics simulations

Nanobody Engineering: Computational Modelling and Design for Biomedical and Therapeutic Applications

Polymorph-Specific Solubility Prediction using Constant Chemical Potential Molecular Dynamics

Bispecific PSMA-617 / RM2 Heterodimer for Theranostics Applications in Prostate Cancer

Co-translocational Unfolding of HP35 in MIL-101(Cr) MOF

Revealing the Impacts of Chemical Complexity on Submicron Sea Spray Aerosol Morphology

Many-body Potential for Simulating the Self-Assembly of Polymer-Grafted Nanoparticles in a Polymer Matrix

Surface Stability and Morphology of Calcium Phosphate Tuned by pH Values and Lactic Acid Additives: Theoretical and Experimental Study

Dynamic formation of Au-C anchors in molecular junctions

Interactions of sucrose and trehalose with lysozyme in different media: a perspective from atomistic and coarse-grained molecular dynamics simulations

9 results in Keywords: molecular dynamics simulations