1. 'Finding the needle in the haystack'- will natural products fit for purpose in the treatment of cryptosporidiosis? – A theoretical perspective. Issue 8 (24th May 2021) Authors: Omolabi, Kehinde F.; Agoni, Clement; Olotu, Fisayo A.; Soliman, Mahmoud E.S. Journal: Molecular simulation Issue: Volume 47:Issue 8(2021) Page Start: 636 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. 3D-QSAR and molecular recognition of Klebsiella pneumoniae NDM-1 inhibitors. Issue 9 (13th June 2019) Authors: Duan, Huaichuan; Liu, Xinyu; Zhuo, Wei; Meng, Jian; Gu, Jinke; Sun, Xin; Zuo, Ke; Luo, Qing; Luo, Yafei; Tang, Dianyong; Shi, Hubing; Cao, Shenghua; Hu, Jianping Journal: Molecular simulation Issue: Volume 45:Issue 9(2019) Page Start: 694 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. 4th International Conference on Molecular Simulation 2016. Issue 13 (2nd November 2017) Authors: Sun, Huai Journal: Molecular simulation Issue: Volume 43:Issue 13/16(2017) Page Start: 969 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. A coarse grained molecular dynamics study on the structure and stability of small-sized liposomes. Issue 2 (22nd January 2016) Authors: Tamai, Hideaki; Okutsu, Naoko; Tokuyama, Yuki; Shimizu, Eisuke; Miyagi, Satoshi; Shulga, Sergiy; Danilov, Victor I.; Kurita, Noriyuki Journal: Molecular simulation Issue: Volume 42:Issue 2(2016) Page Start: 122 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. A coarse-grained model for PCL: conformation, self-assembly of MePEG-b-PCL amphiphilic diblock copolymers. Issue 2 (22nd January 2017) Authors: Raman, Abhinav S.; Vishnyakov, Aleksey; Chiew, Y. C. Journal: Molecular simulation Issue: Volume 43:Issue 2(2017) Page Start: 92 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. A combined force field for the silica/nickel system. Issue 3 (11th February 2020) Authors: Damián-Vázquez, Sergio; Alvarado, Juan F. J.; Castrejón-González, Edgar O. Journal: Molecular simulation Issue: Volume 46:Issue 3(2020) Page Start: 246 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. A combined molecular docking and molecular dynamics simulation approach to probing the host–guest interactions of Ataluren with natural and modified cyclodextrins. Issue 2 (22nd January 2022) Authors: Bayat, Farhad; Homami, Seyed Saied; Monzavi, Amirhossein; Talei Bavil Olyai, Mohamad Reza Journal: Molecular simulation Issue: Volume 48:Issue 2(2022) Page Start: 108 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. A comprehensive theoretical investigation on the thiophene hydrodesulphurisation mechanism over sulphided Co–Mo catalysts supported by ZSM-5, FAU, Beta and MCM-22 zeolites. Issue 1 (2nd January 2023) Authors: Yin, Jiabin; Xia, Deping; Sun, Huai; Li, Suyang; Sun, Yingxin; Han, Sheng; Li, Qianggen Journal: Molecular simulation Issue: Volume 49:Issue 1(2023) Page Start: 36 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. A computational analysis of the binding free energies of apoptosis signal-regulating kinase 1 inhibitors from different chemotypes. Issue 18 (12th December 2021) Authors: Volynets, Galyna P.; Pletnova, Larysa V.; Sapelkin, Vladislav M.; Savytskyi, Oleksandr V.; Yarmoluk, Sergiy M. Journal: Molecular simulation Issue: Volume 47:Issue 18(2021) Page Start: 1558 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. A computational avenue towards understanding and design of zwitterionic anti-biofouling materials. Issue 14 (13th October 2019) Authors: Shao, Qing Journal: Molecular simulation Issue: Volume 45:Issue 14/15(2019) Page Start: 1211 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗