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. 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) ↗
3. A QM/MM study of the nature of the entatic state in plastocyanin. Issue 16 (14th November 2016) Authors: Hurd, Catherine A.; Besley, Nicholas A.; Robinson, David 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: 1431 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. A rapid solvent accessible surface area estimator for coarse grained molecular simulations. Issue 15 (16th April 2017) Authors: Wei, Shuai; Brooks, Charles L.; Frank, Aaron T. Other Names: Hirst Jonathan guestEditor.; Im Wonpil guestEditor.; Shea Joan‐Emma guestEditor. Journal: Journal of computational chemistry Issue: Volume 38:Issue 15(2017) Page Start: 1270 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Are induced fit protein conformational changes caused by ligand‐binding predictable? A molecular dynamics investigation. Issue 15 (16th April 2017) Authors: Gao, Cen; Desaphy, Jeremy; Vieth, Michal Other Names: Hirst Jonathan guestEditor.; Im Wonpil guestEditor.; Shea Joan‐Emma guestEditor. Journal: Journal of computational chemistry Issue: Volume 38:Issue 15(2017) Page Start: 1229 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. CHARMM‐GUI 10 years for biomolecular modeling and simulation. Issue 15 (14th November 2016) Authors: Jo, Sunhwan; Cheng, Xi; Lee, Jumin; Kim, Seonghoon; Park, Sang‐Jun; Patel, Dhilon S.; Beaven, Andrew H.; Lee, Kyu Il; Rui, Huan; Park, Soohyung; Lee, Hui Sun; Roux, Benoît; MacKerell, Alexander D.; Klauda, Jeffrey B.; Qi, Yifei; Im, Wonpil Other Names: Hirst Jonathan guestEditor.; Im Wonpil guestEditor.; Shea Joan‐Emma guestEditor. Journal: Journal of computational chemistry Issue: Volume 38:Issue 15(2017) Page Start: 1114 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end points. Issue 15 (23rd December 2016) Authors: Harris, Robert C.; Deng, Nanjie; Levy, Ronald M.; Ishizuka, Ryosuke; Matubayasi, Nobuyuki Other Names: Hirst Jonathan guestEditor.; Im Wonpil guestEditor.; Shea Joan‐Emma guestEditor. Journal: Journal of computational chemistry Issue: Volume 38:Issue 15(2017) Page Start: 1198 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities. Issue 16 (8th March 2017) Authors: Kearns, Fiona L.; Hudson, Phillip S.; Woodcock, Henry L.; Boresch, Stefan 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: 1376 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Computing infrared spectra of proteins using the exciton model. Issue 16 (21st November 2016) Authors: Husseini, Fouad S.; Robinson, David; Hunt, Neil T.; Parker, Anthony W.; Hirst, Jonathan D. 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: 1362 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Conformational changes of ubiquitin under high pressure conditions: A pressure simulated tempering molecular dynamics study. Issue 15 (8th April 2017) Authors: Mori, Yoshiharu; Okamoto, Yuko Other Names: Hirst Jonathan guestEditor.; Im Wonpil guestEditor.; Shea Joan‐Emma guestEditor. Journal: Journal of computational chemistry Issue: Volume 38:Issue 15(2017) Page Start: 1167 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗