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Kenno Vanommeslaeghe

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Kenno Vanommeslaeghe; Alexander D. Mackerell
Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.
Kenno Vanommeslaeghe; E Prabhu Raman; Alexander D. Mackerell
Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges.
Jeremy L Yap; Xiaobo Cao; Kwan-Young Jung; Alexander D. Mackerell; Anjan Nan; Chander Peddaboina; W Roy Smythe; Kenno Vanommeslaeghe; Paul T Wilder; Stephen Fletcher
Relaxation of the rigid backbone of an oligoamide-foldamer-based α-helix mimetic: identification of potent Bcl-xL inhibitors.

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All Publications

2012: Kenno Vanommeslaeghe; Alexander D. Mackerell
Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.
Journal of chemical information and modeling 2012;52(12):3144-54.
2012: Kenno Vanommeslaeghe; E Prabhu Raman; Alexander D. Mackerell
Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges.
Journal of chemical information and modeling 2012;52(12):3155-68.
2012: Jeremy L Yap; Xiaobo Cao; Kwan-Young Jung; Alexander D. Mackerell; Anjan Nan; Chander Peddaboina; W Roy Smythe; Kenno Vanommeslaeghe; Paul T Wilder; Stephen Fletcher
Relaxation of the rigid backbone of an oligoamide-foldamer-based α-helix mimetic: identification of potent Bcl-xL inhibitors.
Organic & biomolecular chemistry 2012;10(15):2928-33.
2009: Alisa Krishtal; Kenno Vanommeslaeghe; András Olasz; Tamás Veszprémi; Christian Van Alsenoy; Paul Geerlings
Accurate interaction energies at density functional theory level by means of an efficient dispersion correction.
The Journal of chemical physics 2009;130(17):174101.
2007: András Olasz; Kenno Vanommeslaeghe; Alisa Krishtal; Tamás Veszprémi; Christian Van Alsenoy; Paul Geerlings
The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy.
The Journal of chemical physics 2007;127(22):224105.
2005: Kenno Vanommeslaeghe; Stefan Loverix; Paul Geerlings; Dirk Tourwé
DFT-based ranking of zinc-binding groups in histone deacetylase inhibitors.
Bioorganic & medicinal chemistry 2005;13(21):6070-82.
2005: Kenno Vanommeslaeghe; Frank De Proft; Stefan Loverix; Dirk Tourwé; Paul Geerlings
Theoretical study revealing the functioning of a novel combination of catalytic motifs in histone deacetylase.
Bioorganic & medicinal chemistry 2005;13(12):3987-92.
2003: Kenno Vanommeslaeghe; Christian Van Alsenoy; Frank De Proft; José C Martins; Dirk Tourwé; Paul Geerlings
Ab initio study of the binding of Trichostatin A (TSA) in the active site of histone deacetylase like protein (HDLP).
Organic & biomolecular chemistry 2003;1(16):2951-7.