1. "Solvent hydrogen‐bond occlusion": A new model of polar desolvation for biomolecular energetics. Issue 16 (20th March 2017) Authors: Bazzoli, Andrea; Karanicolas, John Other Names: Hirst Jonathan guestEditor.; Im Wonpil guestEditor.; Shea Joan‐Emma guestEditor. Journal: Journal of computational chemistry Issue: Volume 38:Issue 16(2017) Page Start: 1321 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. 2, 4-Ditellurouracil and its 5-fluoro derivative: Theoretical investigations of structural, energetics and ADME parameters. (June 2017) Authors: Alswaidan, Ibrahim A.; Sooknah, Kritish; Rhyman, Lydia; Parlak, Cemal; Ndinteh, Derek T.; Elzagheid, Mohamed I.; Ramasami, Ponnadurai Journal: Computational biology and chemistry Issue: Volume 68(2017) Page Start: 56 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. 3D-QSAR studies of some reversible Acetyl cholinesterase inhibitors based on CoMFA and ligand protein interaction fingerprints using PC-LS-SVM and PLS-LS-SVM. (August 2017) Authors: Ghafouri, Hamidreza; Ranjbar, Mohsen; Sakhteman, Amirhossein Journal: Computational biology and chemistry Issue: Volume 69(2017) Page Start: 19 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. 3D-QSAR studies on indole and 7-azoindole derivatives as ROCK-2 inhibitors: An integrative computational approach. (December 2017) Authors: Nagarajan, Santhosh Kumar; Babu, Sathya; Sohn, Honglae; Devaraju, Panneer; Madhavan, Thirumurthy Journal: Computational biology and chemistry Issue: Volume 71(2017) Page Start: 104 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. [Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus. Issue 20 (10th April 2017) Authors: Witte, Matthias; Rohrmüller, Martin; Gerstmann, Uwe; Henkel, Gerald; Schmidt, Wolf Gero; Herres‐Pawlis, Sonja Journal: Journal of computational chemistry Issue: Volume 38:Issue 20(2017) Page Start: 1752 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. A Bioinformatics approach to designing a Zika virus vaccine. (June 2017) Authors: Dey, Sumanta; Nandy, Ashesh; Basak, Subhash C.; Nandy, Papiya; Das, Sukhen Journal: Computational biology and chemistry Issue: Volume 68(2017) Page Start: 143 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. A charge equilibration formalism for treating charge transfer effects in MD simulations: Application to water clusters. Issue 16 (26th April 2017) Authors: Kumar Sinha, Sudipta; Mehta, Mohit; Patel, Sandeep Other Names: Hirst Jonathan guestEditor.; Im Wonpil guestEditor.; Shea Joan‐Emma guestEditor. Journal: Journal of computational chemistry Issue: Volume 38:Issue 16(2017) Page Start: 1389 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. A comparative QSAR analysis and molecular docking studies of phenyl piperidine derivatives as potent dual NK1R antagonists/serotonin transporter (SERT) inhibitors. (April 2017) Authors: Zare, Somayeh; Fereidoonnezhad, Masood; Afshar, Davoud; Ramezani, Zahra Journal: Computational biology and chemistry Issue: Volume 67(2017) Page Start: 22 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds. Issue 10 (15th November 2017) Authors: Bartashevich, Ekaterina; Tsirelson, Vladimir Other Names: Gadre Shridhar R. guestEditor.; Suresh C. H. guestEditor. Journal: Journal of computational chemistry Issue: Volume 39:Issue 10(2018) Page Start: 573 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level. Issue 32 (22nd September 2017) Authors: DasGupta, Debarati; Mandalaparthy, Varun; Jayaram, Bhyravabhotla Journal: Journal of computational chemistry Issue: Volume 38:Issue 32(2017) Page Start: 2791 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗