You can use several reliable academic databases such as Google Scholar, Web of Science, arXiv, IEEE Xplore, etc. If you're affiliated with a university, perhaps you have access to paid journals and databases like SpringerLink, Wiley Online Library, Elsevier, etc. Also, you can follow researchers in the MD field on ResearchGate to find relevant publications. Many authors share full-text versions of their work here.
I particularly use Google Scholar and ResearchGate only.
The basics can be found in Journal of Chemical Physics, Journal of Computational Chemistry, Journal of Physical Chemistry, journal of Molecular Biology. Look for papers by e.g., Berendsen, van Gunsteren, Rein, Kneller in the 80th, 90th, and 00th.
Once you found a few good papers in your direct field of interest, you can use tools like Web of Science to follow up on further progress in this field by searching for papers that cite this particular foundational paper, as well as search for other publications by the same authors.