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Computational chemistry

Downsloping High-Frequency Hearing Loss Due to Inner Ear Tricellular Tight Junction Disruption by a Novel ILDR1 Mutation in the Ig-Like Domain

Nayoung K. D. Kim, Tomohito Higashi, [ ... ], Byung Yoon Choi

On the Modularity of the Intrinsic Flexibility of the µ Opioid Receptor: A Computational Study

Mathieu Fossépré, Laurence Leherte, Aatto Laaksonen, Daniel P. Vercauteren

An Improved Model for the hTERT Promoter Quadruplex

Jonathan B. Chaires, John O. Trent, [ ... ], Donald M. Miller

Calculation and Visualization of Atomistic Mechanical Stresses in Nanomaterials and Biomolecules

Andrew T. Fenley, Hari S. Muddana, Michael K. Gilson

Electron Transport and Nonlinear Optical Properties of Substituted Aryldimesityl Boranes: A DFT Study

Altaf Hussain Pandith, Nasarul Islam

Insight into the Effect of Inhibitor Resistant S130G Mutant on Physico-Chemical Properties of SHV Type Beta-Lactamase: A Molecular Dynamics Study

Mohd Hassan Baig, D. Raja Sudhakar, [ ... ], Asad U. Khan

Dynamic Scenario of Membrane Binding Process of Kalata B1

Wanapinun Nawae, Supa Hannongbua, Marasri Ruengjitchatchawalya

Role of Ca²⁺ and L-Phe in Regulating Functional Cooperativity of Disease-Associated “Toggle” Calcium-Sensing Receptor Mutations

Chen Zhang, Nagaraju Mulpuri, [ ... ], Jenny J. Yang

Transportation of Berberine into HepG2, HeLa and SY5Y Cells: A Correlation to Its Anti-Cancer Effect

Yu-Nong Pang, Yin-Wen Liang, [ ... ], Li-Jun Du

Atomistic Detailed Mechanism and Weak Cation-Conducting Activity of HIV-1 Vpu Revealed by Free Energy Calculations

Siladitya Padhi, Raghunadha Reddy Burri, Shahid Jameel, U. Deva Priyakumar

Molecular Dynamics Studies of the Inhibitor C34 Binding to the Wild-Type and Mutant HIV-1 gp41: Inhibitory and Drug Resistant Mechanism

Xueting Ma, Jianjun Tan, [ ... ], Cunxin Wang

A Novel Approach of Dynamic Cross Correlation Analysis on Molecular Dynamics Simulations and Its Application to Ets1 Dimer–DNA Complex

Kota Kasahara, Ikuo Fukuda, Haruki Nakamura

Structural Model of the hUbA1-UbcH10 Quaternary Complex: In Silico and Experimental Analysis of the Protein-Protein Interactions between E1, E2 and Ubiquitin

Stefania Correale, Ivan de Paola, [ ... ], Bruno Catalanotti

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