7 Molecular Dynamics Jobs

Join Aganitha and contribute to the discovery of medicines that will impact lives! Aganitha, at the forefront of co-innovation with global clients, is shaping next-generation R&D in diverse industries. As a Scientist at Aganitha, you will leverage cutting-edge advances in computational chemistry, materials science, soft matter physics, AI/ML, and high-performance computing in the Cloud. You will collaborate closely with research leaders at client organizations, drive solutions from concept to launch, and interact with external vendors for experimental validation. **Key Responsibilities** - Perform advanced computational simulations to understand stability and design principles relevant to various hard and soft matter systems - Apply computational methods to materials design for various applications such as semiconductor devices, greenhouse gases capture, and skin care formulations - Conduct molecular modeling studies to investigate self-assembly phenomena and interactions in material formulations - Interpret and structure scientific data for downstream AI/ML modeling of material properties - Develop clear narratives of data-driven analyses and effectively communicate complex domain knowledge to cross-functional teams - Stay up-to-date on emerging technologies and scientific advancements in computational chemistry and materials science **Educational & Research Qualifications** - PhD, post-doctoral research, or equivalent higher studies in Computational Chemistry or Computational Physics applied to Materials Science - Demonstrated research experience in materials science domain - Proficiency in advanced computational chemistry methods **Technical Skills** - Familiarity with computational chemistry packages such as Quantum Espresso, VASP, LAMMPS, GROMACS, or similar - Understanding of the interface of computer technology, high-throughput sciences, and chemistry/materials science **Added Advantages** - Familiarity with AI/ML methods in scientific research - Expertise in computer programming languages - Exposure to High-Performance Computing environments **Soft Skills** - Excellent verbal and written communication skills - Ability to distill complex scientific concepts for diverse audiences - Collaborative attitude within a cross-functional team environment - Strong interest in breaking down complex problems into manageable tasks,

0.6 - 4 years with In depth knowledge and skill set pertaining to Molecular Modelling, Docking, Molecular mechanics, Quantum Mechanism, Molecular Dynamics simulation and QM/MM simulations is must. Brief knowledge/ experience of protein structure, function, dynamics and engineering. Sound knowledge in programming and scripting languages like Fortran, C, C++, Perl and Python. Putting theory into practice Are you inquisitiveFinally looking for a place to put your expert skills in MD, QM, MM to solve real world problemsYou have arrived at the right place.

0.6 - 4 years with In depth knowledge and skill set pertaining to Molecular Modelling, Docking, Molecular mechanics, Quantum Mechanism, Molecular Dynamics simulation and Quantum mechanics/Molecular mechanics simulations is must. Brief knowledge/ experience of protein structure, function, dynamics and engineering. Sound knowledge in programming and scripting languages like Fortran, C, C++, Perl and Python. Putting theory into practice Are you inquisitiveFinally looking for a place to put your expert skills in Molecular Dynamics, uantum mechanics, Molecular mechanics to solve real world problemsYou have arrived at the right place.

About Us: InSilicoMinds is a leader in the application of computational modeling and simulation (CM&S) for pharmaceutical research and development. We focus on harnessing cutting-edge in silico technologies to streamline drug design, formulation development, and regulatory submissions. Our innovative approaches help to accelerate drug discovery while optimizing formulations and ensuring high-quality manufacturing processes. Position Overview: We are looking for a highly skilled and motivated Computational Chemistry Expert with hands-on experience in retrosynthesis and reaction simulation. The ideal candidate will have deep expertise in computational chemistry tools and software, with a focus on optimizing reaction pathways to achieve high yields, minimal impurities, and selective production of specific isomers and polymorphs. Key Responsibilities: Lead retrosynthesis projects aimed at developing efficient synthetic routes for pharmaceutical compounds. Simulate reaction pathways and optimize reaction conditions, including solvent selection, temperature, and reagent concentrations, to maximize desired product yield. Address challenges related to regioselectivity, stereoselectivity, and polymorphism, ensuring the selective formation of specific isomers and crystalline forms. Collaborate with cross-functional teams, including synthetic chemists and formulators, to translate computational insights into experimental protocols. Utilize advanced computational chemistry tools and software to predict reaction outcomes, impurity formation, and scalability of processes. Continuously explore new computational methodologies and contribute to the development of in silico tools and workflows within the organization. Present and defend findings and strategies in project meetings, contributing to decision-making processes. Qualifications: Ph.D./ masters in computational chemistry, Organic Chemistry, or a related field, with strong knowledge of retrosynthesis and reaction mechanism modeling. Proven experience in simulating chemical reactions and optimizing reaction parameters to improve yield, reduce impurities, and control isomer or polymorph formation. Proficiency in computational chemistry software, such as Gaussian, Schrdinger, ORCA, or similar tools. Familiarity with molecular modeling techniques, including quantum chemistry, molecular dynamics, and thermodynamic simulations. Strong analytical skills and problem-solving abilities with attention to detail. Excellent communication skills and ability to work in a collaborative, interdisciplinary team environment. Preferred Experience: Experience with cheminformatics tools and databases for reaction prediction. Knowledge of AI or machine learning applications in retrosynthesis or reaction optimization. Experience in the pharmaceutical or chemical industry, especially in synthetic route design or process optimization.,

This job opportunity is based in Australia at the University of New South Wales (UNSW) Sydney, in collaboration with ANSTO (Australia), Imperial College London (UK), and Tokamak Energy (UK). The research program focuses on developing new materials for compact tokamak reactors and predicting their degradation over time. We are currently looking for a Postdoctoral Research Associate / Senior Research Associate to join our team and contribute to the modeling aspect of this initiative. In this collaborative role, you will be responsible for developing multi-scale models, ranging from the atomistic to the meso-scale, and conducting simulations to support the model. The main objective is to gain new insights into how selected materials react to radiation damage and transmutation under the extreme conditions of a fusion reactor. Our team has a strong history of creating and patenting new intellectual property, which has had a significant impact on the fusion and materials communities. The successful candidate will be part of A/Prof Patrick Burr's diverse and multicultural research group. You can learn more about the research group by visiting https://www.patrickburr.com/group. At UNSW, you will be integrated into a dynamic materials research community within the School of Mechanical and Manufacturing Engineering and the UNSW Nuclear Innovation Centre. This appointment is one of up to six new postdoctoral positions in this research area for 2025. This role is ideal for candidates with a solid background in computational materials science, particularly at the atomic length scale. The position will report to Associate Professor Patrick Burr and does not involve direct reports. The salary for Level A ranges from AUD $113,911 to $121,838 per annum plus 17% superannuation, while Level B offers AUD $127,947 to $150,830 per annum plus 17% superannuation. This is a full-time position on a fixed-term contract for 3 years, located in Kensington, Sydney, Australia. UNSW stands out from other workplaces due to its unique approach. We are a large organization with a diverse and talented community dedicated to achieving extraordinary things. Our focus is on being thoughtful, practical, and purposeful in everything we do. If you are looking for a career where you can excel, face challenges, and engage in meaningful work, you are in the right place. The School of Mechanical and Manufacturing Engineering at UNSW is renowned for its excellence in research and teaching. Our goal is to nurture students to become industry leaders who will bring societal, economic, and environmental benefits. The School is among Australia's largest and most prestigious schools, known for its thriving research programs and contributions to education excellence in Aerospace, Mechanical Engineering, Advanced Manufacturing Engineering, Robotics, and Mechatronic Engineering. Our School's QS ranking for 2023 is #49 globally, the highest in Australia. Aerospace Engineering at UNSW was ranked #45 globally. For more information about our school, visit https://www.unsw.edu.au/engineering/our-schools/mechanical-and-manufacturing-engineering. The UNSW Nuclear Innovation Centre is a forward-thinking hub dedicated to advancing Australia's nuclear science industry. Launched in February 2024, the Centre promotes cross-disciplinary and cross-industry collaborations, focusing on areas such as medicine, irradiated materials, waste management, space exploration, and mining. By bringing together experts from various fields, the Centre aims to drive innovation, develop a skilled workforce, and nurture future leaders. Its mission is to enhance research, education, and training to ensure the prosperity and competitiveness of Australia's nuclear technology sector. For more information, visit https://www.unsw.edu.au/research/nuclear-innovation-centre. If you are interested in this position, please click the apply now button and submit your CV, Cover Letter, and Responses to the Skills and Experience. Ensure that you address the Skills and Experience listed within the position description in your application. Applications must be submitted by 11:55 pm (Sydney time) on Friday, 15 August 2025. For further details about the specific responsibilities associated with this position, refer to the position description available via JOBS@UNSW. Contact: Eugene Aves Talent Acquisition Consultant E: eugene.aves@unsw.edu.au,

Design and execute MD simulations of proteins in various solvent environments Prepare protein structures, system setup, solvation, and equilibration Perform a comprehensive analysis of MD trajectories to extract meaningful dynamic insights Required Candidate profile Hands-on experience with molecular dynamics simulations Experience with GROMACS (topology generation, mdrun, analysis tools) or other MD packages (AMBER, NAMD, OpenMM)

Role & responsibilities We are seeking a highly motivated and research-oriented candidate to join our research team. The ideal candidate will primarily engage in computational design/engineering of industrial enzymes. The candidate will also perform NGS data analysis and AI/ML model development Preferred candidate profile Candidate should have in-depth knowledge of sequence analysis, homology modeling, molecular docking and molecular dynamics. Prior experience of enzyme engineering would be surplus Basic knowledge of python programming language, machine learning and NGS data analysis Experience 1 Year academic/Industrial MSc or M.Tech in Bioinformatics