Molecular Biophysics

Latest research

1. Quantum Chemical Studies of the Impacts of Various Aspects of Hydrogen Bonds on the NMR and NQR Parameters of Nitrogen and Carbon Nuclei Within the MraY_AA–Nucleoside Inhibitor Binding Pockets

   • Elahe K. Astani
   • Hossein Iravani
   • Soroush Sardari

   in Applied Magnetic Resonance

   Article 20 October 2025

   

2. Physics-based evolution of transmembrane helices reveals mechanisms of cholesterol attraction

   • Jeroen Methorst
   • Nino Verwei
   • Herre Jelger Risselada

   in Nature Communications

   Article Open access 20 October 2025

   

3. Accurate evaluation of molecular potential energy functions through vibrational quantum defect analysis

   • Haikel Jelassi
   • Ridha Horchani
   • Amira Zaouak

   in Scientific Reports

   Article Open access 17 October 2025

   

4. Site-resolved energetic information from HX–MS experiments

   • Chenlin Lu
   • Malcolm L. Wells
   • Anum Glasgow

   in Nature Chemical Biology

   Article 17 October 2025

   

5. Voices of NSMB

   in Nature Structural & Molecular Biology

   Article 15 October 2025

6. Deep eutectic solvent assisted oil - water interfacial behavior on polystyrene surfaces: a computational study

   • Kalampyr Bexeitova
   • Aida Ardakkyzy
   • Zhexenbek Toktarbay

   in Scientific Reports

   Article Open access 15 October 2025

   

7. Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules

   • Tobias Schäfer
   • Andreas Irmler
   • Andreas Grüneis

   in Nature Communications

   Article Open access 14 October 2025

   

8. Sequence-based prediction of condensate composition reveals that specificity can emerge from multivalent interactions among disordered regions

   • Jonas Wessén
   • Nancy De La Cruz
   • Benjamin R. Sabari

   in Communications Chemistry

   Article Open access 13 October 2025

   

9. Why [BMIM]⁺[PF₆]⁻ is hydrophobic and [BMIM]⁺[BF₄]⁻ hydrophilic in nature? A quantum chemical investigation

   • SK. Samir Ahamed
   • Suman Chakrabarty
   • Ranjit Biswas

   in Journal of Chemical Sciences

   Article 13 October 2025

   

10. Investigation of the role of microtubule on the activity of the mitotic kinesin EG5 using multiscale modelling: unravelling molecular mechanisms

    • Soundarya Priya Alexandar
    • Venkatasubramanian Ulaganathan

    in Journal of Computer-Aided Molecular Design

    Article 11 October 2025

    

11. Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution

    • Kaushik Borthakur
    • Thomas R. Sisk
    • Paul Robustelli

    in Nature Communications

    Article Open access 10 October 2025

    

12. Accurate quantum-centric simulations of intermolecular interactions

    • Danil Kaliakin
    • Akhil Shajan
    • Kenneth M. Merz Jr

    in Communications Physics

    Article Open access 08 October 2025

    

13. Biophysics in Great Britain and Ireland

    • Stephen Harding
    • Anthony Watts

    in Biophysical Reviews

    Article 07 October 2025

    

14. In silico identification of anticancer flavonoids as dengue virus replication inhibitors: a molecular docking and simulation approach

    • Soumendu Patra
    • Arindam Paul
    • Suvankar Ghorai

    in Journal of Molecular Modeling

    Article 04 October 2025

    

15. Multiscale theoretical study of infrared spectroscopy for the thermal denaturation process of aprotinin

    • Wei Xiang
    • Jianjie Xu
    • Yunfan Yang

    in Journal of Molecular Modeling

    Article 04 October 2025

    

16. Conformational stability of homogalacturonan pectin in water and dry environments: A molecular dynamics study

    • Xiawa Wu
    • Anamika Prasad

    in MRS Advances

    Article Open access 03 October 2025

    

17. Machine learning for accelerating discovery from single-molecule data

    in Nature Methods

    Article 02 October 2025

    

18. RNA-peptide interactions tune the ribozyme activity within coacervate microdroplet dispersions

    • Basusree Ghosh
    • Patrick M. McCall
    • T-Y. Dora Tang

    in Nature Communications

    Article Open access 01 October 2025

    

19. Nonempirical models for assessing thermal properties of nonlinear triatomic molecules of the form XY₂

    • E. S. Eyube
    • D. Yabwa
    • U. Umar

    in Scientific Reports

    Article Open access 01 October 2025

    

20. The effect of space restriction on the bonding and vibrational properties of H\(_{2}^{+}\) molecular ion

    • Claude Le Sech
    • Arup Banerjee

    in The European Physical Journal D

    Article Open access 30 September 2025

    

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