Progress and challenges in computational structure-based design and development of biologic drugs

Traian Sulea, Sandeep Kumar, Daisuke Kuroda

Frontiers Media SA

Science Molecular Biosciences Biological Modeling and Simulation

Keywords: biologics,­Antibodies,­Drug Development,­ab,­computational,­structural,­Structure,­monoclonal,­nanobodies

Advances in mathematical and computational oncology, volume III

George Bebis, Dinler Amaral Antunes, Ken Chen, Mohammad Kohandel, Kathleen Wilkie, Mamoru Kato, Jinzhuang Dou

Frontiers Media SA

Health Oncology Cancer Genetics

Keywords: tumor modeling,­Cancer genomics,­big data,­cancer biology,­precision medicine

COVID-19: Targeting Essential SARS-CoV-2 Proteins for Drug Discovery

Wenshe Ray Liu, Matthew Bogyo, Jun Wang, Andrzej Joachimiak

Frontiers Media SA

Science Chemistry Medicinal and Pharmaceutical Chemistry

Keywords: Drug Discovery,­COVID-19,­SARS-CoV-2,­main protease,­RNA-Dependent RNA Polymearse

Recent Advancements in Modeling and Simulations of Ion Channels

Simone Furini, Luca Maragliano, Matteo Masetti

Frontiers Media SA

Science Molecular Biosciences Biological Modeling and Simulation

Keywords: molecular dynamics,­Brownian dynamics,­multiscale modeling,­enhanced sampling,­Markov-state models,­ion conduction,­ion selectivity,­channel gating,­protein-lipid interactions

Systems Modeling: Approaches and Applications, Volume II

Alberto Jesus Martin, Ernesto Perez-Rueda, Daniel Garrido

Frontiers Media SA

Science Molecular Biosciences Biological Modeling and Simulation

Keywords: Systems modeling,­simulation,­Bio-systems,­Consortia,­Microorganism

Integrative Structural Biology of Proteins and Macromolecular Assemblies: Bridging Experiments and Simulations

Paulo Ricardo Batista, Mario Oliveira Neto, David Perahia

Frontiers Media SA

Science Molecular Biosciences Biophysics

Keywords: integrative,­modeling,­enhanced sampling,­hybrid simulations,­Structure,­dynamics,­experiments,­NMR,­cryo-EM,­SAXS,­x-ray,­Normal mode,­molecular dynamics,­AFM,­FRET

Interaction of Biomolecules and Bioactive Compounds with the SARS-CoV-2 Proteins: Molecular Simulations for the fight against Covid-19

Mattia Falconi, Arvind Ramanathan, James Leland Olds

Frontiers Media SA

Science Molecular Biosciences Biological Modeling and Simulation

Keywords: COVID-19,­biomolecules,­bioactive compounds,­SARS-CoV-2,­Computational approaches,­Drug Discovery,­simulation,­molecular modelling,­molecular dynamics,­Virtual Screening,­machine learning

Computational Approaches to Understand Molecular Mechanisms of SARS-CoV-2

Arvind Ramanathan, S. Chakra Chennubhotla, Nadine Kabbani, James Leland Olds, Shantenu Jha

Frontiers Media SA

Science Molecular Biosciences Biological Modeling and Simulation

Keywords: SARS-CoV-2,­Coronavirus,­COVID-19,­artificial intelligence,­high-performance computing,­Multiscale molecular simulations

Advances in Molecular Docking and Structure-Based Modelling

Alexandre G. De Brevern, Ramanathan Sowdhamini, Agnel Praveen Joseph, Joseph Rebehmed

Frontiers Media SA

Science Molecular Biosciences Molecular Diagnostics and Therapeutics

Keywords: Structural models,­macromolecule complexes,­Docking,­Computational approaches