We focus on developing, implementing, and applying new computational methods to study chemical and biological systems. By modeling such systems, we gain insights into their structure, properties, dynamic, and function and apply it in specific projects including the design of new drugs for various diseases, the design of new, environmentally friendly, pesticides for crops protection, and the design of new materials. Additionally, we develop and apply new Machine Learning techniques in different areas such as chemistry, biosciences, agriculture, material sciences and forensic sciences.