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Molecular design software

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Molecular design software

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Rapid screening of nanopore candidates in nanoporous single-layer graphene for selective separations using molecular visualization and interatomic potentials

Structure determination of an amorphous drug through large-scale NMR predictions

Interactions of Tris with rutile surfaces and consequences for in vitro bioactivity testing

Adhesive wear with a coarse-grained discrete element model

Understanding the mechanisms of adhesive wear for heterogeneous materials through MD simulations

Bottom-up de novo design of functional proteins with complex structural features

Trametinib Induces the Stabilization of a Dual GNAQ p.Gly48Leu-and FGFR4 p.Cys172Gly-Mutated Uveal Melanoma. The Role of Molecular Modelling in Personalized Oncology

Direct, Mediated, and Delayed Intramolecular Singlet Fission Mechanism in Donor-Acceptor Copolymers

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Adhesive wear with a coarse-grained discrete element model

Direct, Mediated, and Delayed Intramolecular Singlet Fission Mechanism in Donor-Acceptor Copolymers

Rapid screening of nanopore candidates in nanoporous single-layer graphene for selective separations using molecular visualization and interatomic potentials

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Understanding the mechanisms of adhesive wear for heterogeneous materials through MD simulations

Trametinib Induces the Stabilization of a Dual GNAQ p.Gly48Leu-and FGFR4 p.Cys172Gly-Mutated Uveal Melanoma. The Role of Molecular Modelling in Personalized Oncology

Structure determination of an amorphous drug through large-scale NMR predictions

Bottom-up de novo design of functional proteins with complex structural features

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems

Interactions of Tris with rutile surfaces and consequences for in vitro bioactivity testing