31. A Bayesian statistical approach of improving knowledge‐based scoring functions for protein–ligand interactions. Issue 12 (13th March 2014) Authors: Grinter, Sam Z.; Zou, Xiaoqin Journal: Journal of computational chemistry Issue: Volume 35:Issue 12(2014) Page Start: 932 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
32. A benchmark of optimally folded protein structures using integer programming and the 3D-HP-SC model. (February 2020) Authors: Hattori, Leandro Takeshi; Gutoski, Matheus; Vargas Benítez, César Manuel; Nunes, Luiz Fernando; Lopes, Heitor Silvério Journal: Computational biology and chemistry Issue: Volume 84(2020) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
33. 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) ↗
34. A Boundary‐Integral Approach for the Poisson–Boltzmann Equation with Polarizable Force Fields. Issue 18 (19th March 2019) Authors: Cooper, Christopher D. Journal: Journal of computational chemistry Issue: Volume 40:Issue 18(2019) Page Start: 1680 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
35. A building‐block database of distributed polarizabilities and dipole moments to estimate optical properties of biomacromolecules in isolation or in an explicitly solvated medium. Issue 6 (25th November 2022) Authors: Ligório, Raphael F.; Rodrigues, José L.; Krawczuk, Anna; Dos Santos, Leonardo H. R. Journal: Journal of computational chemistry Issue: Volume 44:Issue 6(2023) Page Start: 745 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
36. A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles. Issue 1 (3rd October 2018) Authors: Kaledin, Alexey L.; Hill, Craig L.; Lian, Tianquan; Musaev, Djamaladdin G. Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 1(2019) Page Start: 212 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
37. A cascaded QSAR model for efficient prediction of overall power conversion efficiency of all‐organic dye‐sensitized solar cells. Issue 14 (14th March 2015) Authors: Li, Hongzhi; Zhong, Ziyan; Li, Lin; Gao, Rui; Cui, Jingxia; Gao, Ting; Hu, Li Hong; Lu, Yinghua; Su, Zhong‐Min; Li, Hui Journal: Journal of computational chemistry Issue: Volume 36:Issue 14(2015) Page Start: 1036 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
38. A CASSCF/CASPT2 insight into excited‐state intramolecular proton transfer of four imidazole derivatives. Issue 32 (13th October 2015) Authors: Li, Yuanyuan; Wang, Li; Guo, Xugeng; Zhang, Jinglai Journal: Journal of computational chemistry Issue: Volume 36:Issue 32(2015) Page Start: 2374 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
39. A CGenFF‐based force field for simulations of peptoids with both cis and trans peptide bonds. Issue 22 (6th May 2019) Authors: Weiser, Laura J.; Santiso, Erik E. Journal: Journal of computational chemistry Issue: Volume 40:Issue 22(2019) Page Start: 1946 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
40. 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) ↗